2-(2-methylsulfanylphenyl)benzonitrile

C14H11NS — CID 56776794

IUPAC2-(2-methylsulfanylphenyl)benzonitrile
SMILESCSc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C14H11NS/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15/h2-9H,1H3
InChIKeyDGXUSSWQYKMTIW-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.95
Rot. Bonds2

About 2-(2-methylsulfanylphenyl)benzonitrile

2-(2-methylsulfanylphenyl)benzonitrile (PubChem CID 56776794) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)benzonitrile
PubChem CID56776794
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name2-(2-methylsulfanylphenyl)benzonitrile
SMILESCSc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C14H11NS/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15/h2-9H,1H3
InChIKeyDGXUSSWQYKMTIW-UHFFFAOYSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)benzonitrile?
The IUPAC name of 2-(2-methylsulfanylphenyl)benzonitrile (CID 56776794) is 2-(2-methylsulfanylphenyl)benzonitrile.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)benzonitrile?
The canonical SMILES for 2-(2-methylsulfanylphenyl)benzonitrile is CSc1ccccc1-c1ccccc1C#N.
What is the InChIKey of 2-(2-methylsulfanylphenyl)benzonitrile?
The InChIKey is DGXUSSWQYKMTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15/h2-9H,1H3.
What are the key properties of 2-(2-methylsulfanylphenyl)benzonitrile?
2-(2-methylsulfanylphenyl)benzonitrile has a molecular weight of 225.32 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)benzonitrile is sourced from PubChem (CID 56776794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).