2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile

C13H17NO2S — CID 117035627

IUPAC2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
SMILESCOc1ccc(SC(C#N)C(C)C)c(OC)c1
InChIInChI=1S/C13H17NO2S/c1-9(2)13(8-14)17-12-6-5-10(15-3)7-11(12)16-4/h5-7,9,13H,1-4H3
InChIKeyYWLVPUYEFFUFRO-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.34
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile

2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile (PubChem CID 117035627) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
PubChem CID117035627
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
SMILESCOc1ccc(SC(C#N)C(C)C)c(OC)c1
InChIInChI=1S/C13H17NO2S/c1-9(2)13(8-14)17-12-6-5-10(15-3)7-11(12)16-4/h5-7,9,13H,1-4H3
InChIKeyYWLVPUYEFFUFRO-UHFFFAOYSA-N
XLogP3.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethylsulfanyl)-2,4-dimethoxybenzene
CID 82079729
2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile
CID 117035623
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
CID 117033490
2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
CID 117035600
2-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151527
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
CID 79518067
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
CID 117035597
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
CID 82000965
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile?
The IUPAC name of 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile (CID 117035627) is 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile is COc1ccc(SC(C#N)C(C)C)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile?
The InChIKey is YWLVPUYEFFUFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)13(8-14)17-12-6-5-10(15-3)7-11(12)16-4/h5-7,9,13H,1-4H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile?
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile has a molecular weight of 251.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile is sourced from PubChem (CID 117035627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).