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

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

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InChI
InChI=1S/C13H19NO3S/c1-9(15)14-6-5-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChI Key
IXIKVQQQZVKSLD-UHFFFAOYSA-N
Formula
C13H19NO3S
SMILES
COc1cc(SC)c(OC)cc1CCNC(C)=O
Molecular Weight1
269.36
Sources

Physical Properties

Property Value Unit Source
Δf -74.31 kJ/mol Joback Calculated Property
Δfgas -391.21 kJ/mol Joback Calculated Property
Δfus 35.50 kJ/mol Joback Calculated Property
Δvap 73.61 kJ/mol Joback Calculated Property
logPoct/wat 2.10 Crippen Calculated Property
Pc 2222.89 kPa Joback Calculated Property
Tboil 756.12 K Joback Calculated Property
Tc 974.23 K Joback Calculated Property
Tfus 481.70 K Joback Calculated Property
Vc 0.79 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 576.89 J/mol×K 756.12 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

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

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