2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile

C16H15NS — CID 107110779

IUPAC2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1ccc(Sc2c(C)cccc2C#N)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-7-8-15(13(3)9-11)18-16-12(2)5-4-6-14(16)10-17/h4-9H,1-3H3
InChIKeyWGGDSNHBLNDFIC-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.63
Rot. Bonds2

About 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile

2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile (PubChem CID 107110779) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
PubChem CID107110779
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
SMILESCc1ccc(Sc2c(C)cccc2C#N)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-7-8-15(13(3)9-11)18-16-12(2)5-4-6-14(16)10-17/h4-9H,1-3H3
InChIKeyWGGDSNHBLNDFIC-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 107110813
2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875705
[2-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanamine
CID 107111264
2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015427
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 107110778
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 57385178
3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107749340
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile (CID 107110779) is 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile is Cc1ccc(Sc2c(C)cccc2C#N)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile?
The InChIKey is WGGDSNHBLNDFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-7-8-15(13(3)9-11)18-16-12(2)5-4-6-14(16)10-17/h4-9H,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile?
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile has a molecular weight of 253.37 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile is sourced from PubChem (CID 107110779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).