3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile

C13H7Cl2NS — CID 63538752

IUPAC3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H7Cl2NS/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15/h1-7H
InChIKeyWEQOCKAJUHBBPM-UHFFFAOYSA-N
MW280.18 g/mol
LogP5.02
Rot. Bonds2

About 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile

3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile (PubChem CID 63538752) has the molecular formula C13H7Cl2NS and a molecular weight of 280.18 g/mol. Its IUPAC name is 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
PubChem CID63538752
Molecular FormulaC13H7Cl2NS
Molecular Weight280.18 g/mol
Exact Mass278.97
IUPAC Name3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H7Cl2NS/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15/h1-7H
InChIKeyWEQOCKAJUHBBPM-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.18
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile 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

3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 55219157
4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
CID 91876795
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile (CID 63538752) is 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile?
The InChIKey is WEQOCKAJUHBBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NS/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15/h1-7H.
What are the key properties of 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile?
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile has a molecular weight of 280.18 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 63538752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).