Chemical Properties of Phenethylamine, 2,5-dimethoxy-4-methylthio, sulfoxide, N-acetyl

Phenethylamine, 2,5-dimethoxy-4-methylthio, sulfoxide, N-acetyl

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InChI
InChI=1S/C13H19NO4S/c1-9(15)14-6-5-10-7-12(18-3)13(19(4)16)8-11(10)17-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChI Key
MMLNTVMTTLMSNV-UHFFFAOYSA-N
Formula
C13H19NO4S
SMILES
COc1cc(S(C)=O)c(OC)cc1CCNC(C)=O
Molecular Weight1
285.36
Sources

Physical Properties

Property Value Unit Source
Δf -325.14 kJ/mol Joback Calculated Property
Δfgas -638.82 kJ/mol Joback Calculated Property
Δfus 39.13 kJ/mol Joback Calculated Property
Δvap 79.52 kJ/mol Joback Calculated Property
logPoct/wat 1.12 Crippen Calculated Property
Pc 2374.90 kPa Joback Calculated Property
Tboil 745.62 K Joback Calculated Property
Tc 953.86 K Joback Calculated Property
Tfus 483.78 K Joback Calculated Property
Vc 0.82 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 593.75 J/mol×K 745.62 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 2
-CH3 4
=CH- (ring) 2
-S- 1
=C< (ring) 4
-CH2- 2
>NH 1
=O 1
>C=O (nonring) 1

Similar Compounds

Phenethylamine, 2,5-dimethoxy-4-methylthio, N-acetyl. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-trifluoroacetyl. Phenethylamine, 2,5-dimethoxy-4-mercapto, N-acetyl. N-Trifluoroacetyl-2,5-dimethoxy-4-trifluoroacetoxypropylthio-«beta»-phenethylamine. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-methylene. Benzeneethanol, 2,5-dimethoxy-4-propylthio, acetate. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-acetyl, hydroxy-M. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-acetyl, acetoxy-M. Benzeneacetic acid, 2,5-dimethoxy-4-propylthio, methyl ester. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-acetyl, sulfone, acetoxy-M. 4-iodo-2,5-dimethoxy-.beta.-phenethylamine, TFA. 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 1, diacetylated. 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 2, diacetylated. 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-N-acetyl-), isomer-2. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (-COOH N-acetyl), methyl.

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