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

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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).