4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

C15H9ClN2S — CID 71450450

IUPAC4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C15H9ClN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyUYRDBRWTLBJCGO-UHFFFAOYSA-N
MW284.77 g/mol
LogP4.38
Rot. Bonds3

About 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 71450450) has the molecular formula C15H9ClN2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
PubChem CID71450450
Molecular FormulaC15H9ClN2S
Molecular Weight284.77 g/mol
Exact Mass284.02
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C15H9ClN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyUYRDBRWTLBJCGO-UHFFFAOYSA-N
XLogP4.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile 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 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (CID 71450450) is 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is UYRDBRWTLBJCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 284.77 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71450450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).