- InChI
- InChI=1S/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3
- InChI Key
- LNTLWEUAGAFRJR-UHFFFAOYSA-N
- Formula
- C7H6N4S
- SMILES
- CSc1ncc2nccnc2n1
- Molecular Weight1
- 178.22
- 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 | 0.4368 | Relay (1.0) Calculated Property | |
| ΔfG° | 356.53 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 322.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.76 | Aq. Solubility Prediction | |
| logPoct/wat | 1.142 | Crippen Calculated Property | |
| McVol | 122.540 | ml/mol | McGowan Calculated Property |
| Pc | 5392.00 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 555.32 | K | Relay (1.0) Calculated Property |
| Tc | 874.80 | K | Relay (1.0) Calculated Property |
| Tfus | 398.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.460 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-methylsulfanylpteridine.
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
- Aqueous Solubility Prediction Method
- McGowan Method
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