- InChI
- InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
- InChI Key
- UIJIQXGRFSPYQW-UHFFFAOYSA-N
- Formula
- C6H6N4S
- SMILES
- CSc1ncnc2nc[nH]c12
- Molecular Weight1
- 166.20
- CAS
- 50-66-8
- Other Names
-
- Purine, 6-(methylthio)-
- S-Methyl-6-mercaptopurine
- SQ 8343
- 6-(Methylthio)purine
- 6-Methylmercaptopurine
- 6-Methyl MP
- NSC 20105
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4411 | Relay (1.0) Calculated Property | |
| ΔfG° | 332.65 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 252.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 84.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.593 | Crippen Calculated Property | |
| McVol | 112.750 | ml/mol | McGowan Calculated Property |
| Pc | 5906.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 605.83 | K | Relay (1.0) Calculated Property |
| Tc | 895.34 | K | Relay (1.0) Calculated Property |
| Tfus | 472.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.415 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![9H-purine, 6-[(2-mercaptoethyl)thio]-, s-acetate.](data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAPoAAAD6CAIAAAAHjs1qAAAZaUlEQVR4nO3deVBUV74H8C/IJhDZFAkuSKOAIK5Bow6CSuKeN5UMJpUJJpNM2pe4RM0YMvMsUV856cSYYqriZHiVp2PWKZxMDDrJU1yC4hYbBBGQtdmkAdmXFpqmz/vjYoOsDfTtC57fp1Kp9O3b9/wIX06fe/r2PRaMMRDCB0upCyDEfCjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhiZZ5mLl26pFarZ8yY4evr6+joaJ5GCenGHHF/8cUX8/Pzk5OThYcuLi4ymSwgICAwMFAmk8lkssDAQDs7OyOPlpKC2lqsXNnxMC0NVlYIDBSjcPK4sWCMidrA+fPnw8PDHRwcVq5cWVBQkJub29ra2m0fa2trmUz27LN/s7UNmzEDvr7w88OTT/Z+wLffRmwsrlzB008DwLvvwsEBBw6I+kOQx4TovfuBAwcA7Nmz5/333xe2lJWVZWZmFhQUFBQUZGRkZGZmFhUVZWdnT5jgmZTU+UJbW/j4IDAQMhlkMgQEICgITk4AsGQJtmzBL79gzBixyyePFXF79wsXLqxcudLNzU2lUj3xxBN97dbS0pKbm6tSTc3IcMrNRXY2cnJQVdXLnn/6E2prIZMhIQHr1mH7durdySCI27sLXfu7777bT9YB2NnZBQUFBQXhuec6N9bWoqCg45+MDGRmIjsbkyejthYAPvkEoaF44QVRyyePGxF794sXL65YsaJb137z5k1nZ2dvb28rq0H/pTGGtjbs2AGZDH/4A3bvRlkZPDyodyfGErF3379/P4Bdu3Z17do3bdp09+5d4dzU19fXz89PmJ309Q3w9HTv/4AWFrCx6XwYHY2AAEydihUrxPkBiHlUVCAtDTY2WLAA/Y4Chk+suF+8eDExMdHV1XXr1q1dt/v4+LS0tBQXF2dnZ2dnZ586dUrYvmTJZ8nJ/9nXuWmvHB1x+DA2bqS4j2b79uHIESxbBo0GN2/i00/x0kvitSZW3A1d+7hx47puP336NB6em+bk5Aj/zs7Odnae09qKzExkZj5ynIkTkZ6OCRM6t/j7d85RRkTgrbcgk4n0QxCR/fgjPvsMKSmYMgUALl/GqlV4+mlMmyZSg6KM3ZOSkkJCQpydnVUqlbOzs5Gv6nlumpMDnQ5NTbDs7VqHrCxcv44lS+DnZ8LaiRn9/veYMAEffNC5ZdUqPPcctmwRqUFRevdjx1q8vf1ef/0V47MOwMUFCxZgwYLOLYyhsrL3rAM4cgRHjuCTTyjuo5ZKhcWLH9ni64uCAvEaNH3cL13C0aPh48dnbNvWNsxDWVhg4sQ+nxUuHMjIGGYjRDqOjmhufmRLUxO8vMRr0PRXRO7bBwDbt49xcjL2MpihobiPeoGBuHKl86Fej6tXMWuWeA2aeOx+5Qp+9Ss4OaGwEIMZyAxFdTXGj8e4cairg4WFuG0RURQVYd48fPABIiOh1WLfPpw9i1u3YGsrUoMm7t337gWAXbtEzzoANze4u6OhAaWlordFROHlhQsX8MMPHRPPtbU4f168rMO0Y/erV3HhApycsH27CY/an8BAVFYiM7NjIouMJs3NUCoxfjx+/NFsbZqydzdn1y6g4fsolpODsDC88krnlv37YWUFhUK8Nk0W96tXcf48nJywbZupDjkwivsoJszJODh0bmlqQnu7qFd1myzu0dEAsHMnXFxMdciBUdxHsZ5x77nF1EwT96tXce6cWUftAmHOKiMDIn8li4hgVMd9zBjs2GHWrh2AiwsmTkRTE0pKzNouMYG+4i7mN/cHjnt9PTSazocaDerrodWirq5z4/btuHkTO3aYvLyBrV27z8trRmbmWQnaJsPR1AQ8Gm5hi7S9+9at+OtfOx9+/jnkcnzzDVxccO5cx8aTJxEVZb4Jma4cHWuKivIyMtIlaJsMx+gazHh7Y8sWtLSYsJihCAwMBJBBp6ujzuiK+4IFmDtX1ElSo1DcRysp4m7Up6pffIHr1zv+Oy+v84LbQ4cwbx5eflmc0owjxD0zM5MxZkGXzowiIzbuISGd36j67juo1R3/PXUqdu/Gtm144w1xqjOCi4uLh4dHeXl5cXGxl5jXjhIT6/VjJkg9MwPA2xshIR3/dPum3K5dKCnB6dOiFGckQwcvZRFkkE46O38VEpLj6mrYkjN3bunixczeXrxGhzvvbmODI0fw9dcmKWaIaPg+GsVmZ0devpxvbS081Gq1fomJMqXSouvdJkxt4Ljb2T1yuwsbG9jZwda2811o+XJs2gRHRxQXY/NmCeZqKO6jUXNzMwCHhzHq9lAszET0erZ4MQPYqlVMozHVUY2SlJQEIDg42KytDkSvb2ttLW5vb5K6kBFq/vz5AJRKpfCwpKQEwKRJk0Rt1GSXiFlY4OhReHrizBmsXt1x1mEeQu+elZXFRsylMzU1396+7Zmf/1xGhn9FxSdSlzMSdevOm5qaAIh9739TXu/u748LF+DpiUuXsHYtGhtNeOw+VVdXKxQKa2trR0fHl19+ubq62hyt9oux9qIiuY/PyZkzbwUFFU+YIJe6opFIksGMib+85+eHixcxeTIuX8aaNWhoMO3hH9HQ0LBv3z6ZTPbhhx/qdLqqqqp//OMfs2bNOnHihIitGoGxFr1eo9cL37G3sLSk1Up6MbrH7l2pVMzbmwFsyRJWX2/64zc3N8fExEx8eFOO8PBwpVKZm5u74uHt89atW1dUVGT6ho12797elBS7/PyN9fVnJCxjJLOxsQHQ0tIiPPzxxx8BrF69WtRGRYk7Y6ywkMlkDGALFrDqapMdVqvVxsbGenp6CrFesmTJxYsXDc/q9frjx4+7uroCsLe3VygUOp3OZG0bx3Bu2tpaqFYfTE0dr1Z/YOYaRr62tjYAVlZWhi3Ce/ILL7wgartixZ0xVlTEfHwYwObNY1VVwz1ae3t7XFycj4+PEPTg4OD4+Phe91Sr1ZGRkcJuixcvvnPnznDbNk5T07Xs7JW5ueu7bqyp+Wd6ug9j7WVl+7TacvNU0quSkpLNmzcfPXo0KipKY+a5sx7q6uoAjBs3zrDl2LFjAF599VVR2xUx7oyx4mI2fTobN07/61/vqxpq5PV6fXx8/OzZs4UEBwQExMXF6fX6/l916tSpKVOmALC2to6Kinrw4MHQWjdGc/Ot3Nx1SiWUSqSmumm1Zc3NKcJTZWUH7t5dVln5N6USt2653L//v4wNULnJVVZW7ty5U1jsTbhDrY+Pz7lz58xcRlelpaUAPD09DVs+/fRTAG+//bao7Yobd8ZYaSlbs2YvgDlz5lRWVg725QkJCQse3jbSy8srNja25/jEMP7rpr6+fvv27ZaWlgCmT58uxi/4wYMslSpSqbRUKpGS4lBaGqXT1Wq1ZVlZwWlpnrdvT83ICNJoUrXa0ry8Xwt/D3fvhjx4kGXySnrV2NioUCicnJwAWFhYREREfP/990899ZTw/zMiIuL+/fvmqaSb7OxsADNmzPjiiy9Onjx56NChgwcPAti9e7eo7Yoed8ZYeXn5rFmzAPj7+5eVlRn5qqSkpNDQUOEXM3ny5JiYmJ6xLi4ulsvl/v7+Wq22r+NcuXIlICBA+H1HRkYO+U2mm9bWosJCeXKylVKJ5GSbwkJ5t7GKXq/t9hlTTU1caqq7UomUFLt796L1+laTVNIr4Wze3d3dcDafnJwsPNXW1hYTEyPMgbi6usbGxopXRj/Onj0bFBQEwMXFRejLDh06JPbI0xxxZ4xVVFQIP5ufn9+9e/f63/nGjRvr168Xfk/jx49XKBQ9x5pqtXrr1q3C2b21tfWlS5f6OaBWq1UoFLa2tgA8PDyOHz8+nJ+lra2ytDQqJcVOqURysnVhoVyrLTXytTpdbWGhXKm0UCqRkRHU1HR9OJX0qrW1NTY29smH98BfunRpYmJiz93y8/OfeeYZYZ81a9YUFhaavJK+/PTTT4Z3GG9v7z179sycOdPQH1WbcGajBzPFnTFWWVkpjL99fX1LS3vPR0ZGRkREhHDZ+hNPPBEVFVXfYyKzuro6OjpaWADH0tIyIiIiJyfHmAJycnKWL18u/F9ev379EGYqq6qq/vUvRUqKvVKJ5OQxKtWmlpaCwR6EMdbYmHjnjp9SCaXSsrBQrtM1DOEgPQln87KH16wuWrQoISGh/5fExcWNHz/ebBNZV69eNfwK3N3dFQqF8I7drT+Ki4sTqQDzxZ0xVlNTExwcDGDatGkqlarrUyqVSi6XjxkzBoCDg0NUVFRNTU23lzc1NSkUCsM948PDw2/dujWoArrOVDo4OBj/CxYGwc7Ozg4ODhcuuOfmrtdoUgfVdDft7ZrS0veEsdDt217l5f83nKPp9fq4uDhfX1/h/0xgYKAxZ/OC8vLylx5+myE4OFitvj2cSvpy+/btiIgIoRU3N7de37FzcnLCwsIM/VFxcbHJyzBr3BljtbW1CxcuFMZq+fn5jLGSkhK5XC4sxGdjYyOXy3uO74U36K6fK928eXPINZSVlf3mN78xzNz3P15sbm7+6KOP3NzcDO/7OTm3htx0NxpNWlbWwuRkm2efnR4REVFRUTGEgyQkJMybN88wNuj1bH5A//73v728vEJC5iqV1sXF2014ZVtWVsbzzz8vvGM7OTnt37+/oaHPdzO9Xh8bGytMHzk5OcXExLS3t5uqEmb+uDPG6urqnn76aQCTJk167bXXhLcwKyurN998s+cftPC50qRJkwzz6BcuXDBJGfHx8V1nKnueB/f/kZap6PW669f/x3DieOzYMSN7ZcbY5cuXly1bJpQ3ZcqU2NjYtra2IVfS2NiYmvonYZYpPX16Q8P5IR9K0NpaWFgoT0xcKgyWtm/fbuTfc1lZ2QsPl8xdunRpRkbGMCsxkCDujLH6+vrFixcLQxdh/J2dnd1tH2EkOn36dOHHDgoKMvmQrq6urutM5fnz57s2bfhIa/bs2eKNJgUqlWr16tVCc8uWLbt7927/+1+7dm3lypXC/hMmTFAoFKb6YKG5OSUzc4EwZ5qfH9HWNpSZSq22tKhoc3KytTANdfjwH9Vq9WAPEh8fP3ny5H76oyGQJu6MsYKCAuGP/vbt7oNF4XOlOXPmCL/OmTNnGj8SHYKkpKSuM5Vff/31YD/SMpW4uDhh6nDs2LHR0dGtrb3MVKanpxvO5l1dXaOjo/sZGwyNXt9WURGTkuKgVCI11b2qahATWW1tVaWlUSkpY4UT8fz8iJaWvCFX0rU/mjFjxvDf2CWLu0qlEkbw3bYnJCQYZqn6+lzJ5FpaWvbu3StMaxo6+6+++sq0A0dj1NTUyOVyIc2zZ8++ceOG4amsrKzIyEihPOFsvra2VrxKWlrycnLChW4+N3dNa+sAM5Xt7Y1qteLWLSelEkqlRX5+xIMHA7xHGeny5cuGmUq5XN5zss54ksX9zp07QvfZdaNOp/P39xeG9b1+riR2Sfb29gAOHTrUz+dWZpCYmOjn5yf87cnl8szMzG5n8+Xl5rn8Rl9VdTw11U2pREqKvVqt0Ot1Ol1DWdn+3NwNBQUv19Z+zxhrb2+uqIgRPkFTKpGTE97cnGzaOrrOVD755JMnTpwY2nEki/uNGzfQ2zfuTp48efjwYVEvcemHMJ0/nP7DVJqbm9977z0h4sKv2dra+q233urrIwvxaLXq/PyNQpQbGn7Oz38xL+/5xsak+vqfamtPNjVdTUubKDybnb2iqemaeJWkp6cLkxzCTGVJSclgjyBZ3M+fPw9g+fLlUhXQk16vF86ezX/ZcF9SUlLCwsJ27NixadOmgoKhfKRlKnV18SUluxhjaWkeDQ2dVx/pdHWpqa5ZWYvq6nq/QNW0hjlTKVnc4+Pjhb9RqQpgjL3zzjvCV0OEhxqNBoCdnZ2EJY18eXn/kZExu7b2B72+Y7zX0pJv5hru3bv3/PPPG2YqhXvIGcP066oayUxf1uqXUqk8d+7cgwcPRk5JI5+397euri/du/d+evrUhoYzAGxtZQO+yrQ8PT2/++67+Pj4SZMmXblyZc6cOe+//35ra+uAL+Q67t2+/T4SShr5LC3Henj8MTAw08Pjv1SqVwZ+gWg2bNiQnp7+xhtv6HS6Dz/8MDg42NBz9YXruEvz7eDHxbhxK/T6JsbaJazBxcXl888/T0xM9Pf3DwkJGTt2bP/7m3Jd1UExz31F+ifJrU5GNca0OTnLHR3DrKxcq6u/dHN71cJCxIXyjBQSEnLr1i2dTjfgnpLFfSR0pdS7D5aFhY2X19HGxp/1+oZJkz5wclotdUUdhK8mDkiyuNvbLwkN3enuvlCqAgAIUzH2D285S3E3hp2dn52d38D7jUiSjd0LC9clJn4CPCNVAS0tLTqdztbW1vrhTWgp7o89CQczgLgrNQxYgGVoaLK9fefslV4/beHC/5461VOymojIeI67TWLi/ClTOrdUVS365ZdFixZJVhIRm4QTkYC4C5MYVUDPtVJoLPMYkyzukmdLipWwiMQk7t0p7sSceI9719GU5CURsfEb956jKclLImLjN+40mOGQNHFnDBoNLCwg5hqaA5DJsHEjli7t3CL+KrZEYtLMu2s0YAz29rCU7N0FoaF4eMfVDtS7P/akibutLRISoNdL0nifKO6PPXP3rgkJCA5GYSHCw/Hss7h0CW++aeYS+kRxf+yZu3evqUFWFrZswZkzAFBXh+xsM5fQpwMHUFWFh7dEJ48hCcbOoaGorsa335q/5d6VlGDjRiQn47e/xTvvQKPB734ndU1EHBLE3dISf/kL3n0XdXV97lNVhVWrkJJijnoaGvD999i8Ge3tANDcjB9+MEe7xPykmRlZuhSrVmHPnj53OHgQZ89i0SLs3g2NRvR6Jk+GuzuOHBG9ISItySYCP/oIcXG4c6fjIWOPPHvwIKKiwBg+/hizZnUM9EV1+DAOHMC9e6I3RCQkWdwnTMCBA/joIwDIycGsWTh7tvNZe3soFFAq8dRTUKmwejU2bsT9+yLWM3MmXn8dO3eK2ASRnHQf8wByOfz9AeDjj5GZidWr8dprqK7u3GHuXFy7BoUCY8fixAkEBuLEiUQTFqDRIC2t8+Hevbh+HT//bMIWyAgj6s3NeiovZ13XUyopYTdvsrY2FhPDHBwYwFxdWc+VD/Pz2TPPsKVLVQDCwsKMXHusH1oti41lnp7M05MlJ7Np0zq2//OfzNOTubgM8/BkhJLsHpE95eez8HAGMICtWcMeXaqM6fXs+PEThlXEDh8+PLQbl7a1saNHmZdXR0MLF7IzZzrjzhhbt47i/tgaQXFnHZlm48czgNnbM4WCdYt0RUVFZGSk8L40d+7cQS1IptezuDjm59cR9IAAFhfH9HpWU8O++aZzt6Ii9ve/m+jnISPMyIq7oLycRUZ2hHLuXNYz0sIycQCsrKzee++9nksW9pSQwObP7zjmtGksNrb7HxLhwUiMu+DUKTZlCgPYuHH66OhPumW6ubk5KipqzJgxU6dObWxs7Oc4SUksNLQj6JMns9hYNozV6cjoNnLjzhhraGDbtrGwsFMAZDLZ2bNnu+1w48aNn3/+ua+XX7t2be3aDW5ulQCbOJHFxDDzLn5DRpwRHXdBSkrK/PnzhfF6RETE/fsDL32Ylpa2YcMG4SWrVkX9+c+syWTL4pJRbBTEnTHW1tamUCiE215OnDjx+PE+lz40ZrF5wq3REXdBXl6eYe3ctWvXFhY+svRhcXFxt+XphrB0LXm8jaa4M8b0ev3x48fd3NwA2NvbKxQKnU53//79qKgooe+3traOjIyUdtUuMmKNsrgL1Gp1RESE0M1PmzZNuGO1paXlK6+8kpc39DWayWNPymtmhszDwyMuLu706dNTp0718PDQaDTh4eHJyclffvmlj4+P1NWRkcuCdbv0dlRpaGhobW1Vq9WzZ8+WuhYyCozuuBMyKKNyMEPI0FDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXCE4k44QnEnHKG4E45Q3AlHKO6EIxR3whGKO+EIxZ1whOJOOEJxJxyhuBOOUNwJRyjuhCMUd8IRijvhCMWdcITiTjhCcSccobgTjlDcCUco7oQjFHfCEYo74QjFnXDk/wHw3utvZfogtwAAAABJRU5ErkJggg==)
Find more compounds similar to 1H-Purine, 6-(methylthio)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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