3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile

C12H15NO2S — CID 116927396

IUPAC3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
SMILESCOc1cc(SC)c(OC)cc1CCC#N
InChIInChI=1S/C12H15NO2S/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h7-8H,4-5H2,1-3H3
InChIKeyPUIGDZATAGGOPJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.88
Rot. Bonds5

About 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile

3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile (PubChem CID 116927396) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
PubChem CID116927396
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
SMILESCOc1cc(SC)c(OC)cc1CCC#N
InChIInChI=1S/C12H15NO2S/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h7-8H,4-5H2,1-3H3
InChIKeyPUIGDZATAGGOPJ-UHFFFAOYSA-N
XLogP2.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84778473
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
CID 115226937
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
CID 117296522
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile?
The IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile (CID 116927396) is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile is COc1cc(SC)c(OC)cc1CCC#N.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile?
The InChIKey is PUIGDZATAGGOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h7-8H,4-5H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile?
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile is sourced from PubChem (CID 116927396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).