2-chloro-4-(4-methylsulfanylphenyl)benzonitrile

C14H10ClNS — CID 70699707

IUPAC2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
SMILESCSc1ccc(-c2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C14H10ClNS/c1-17-13-6-4-10(5-7-13)11-2-3-12(9-16)14(15)8-11/h2-8H,1H3
InChIKeyBHUUFGGLULTLCT-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.60
Rot. Bonds2

About 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile

2-chloro-4-(4-methylsulfanylphenyl)benzonitrile (PubChem CID 70699707) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
PubChem CID70699707
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
SMILESCSc1ccc(-c2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C14H10ClNS/c1-17-13-6-4-10(5-7-13)11-2-3-12(9-16)14(15)8-11/h2-8H,1H3
InChIKeyBHUUFGGLULTLCT-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile?
The IUPAC name of 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile (CID 70699707) is 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile is CSc1ccc(-c2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile?
The InChIKey is BHUUFGGLULTLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-17-13-6-4-10(5-7-13)11-2-3-12(9-16)14(15)8-11/h2-8H,1H3.
What are the key properties of 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile?
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile is sourced from PubChem (CID 70699707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).