2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile

C13H9ClN2S — CID 63082288

IUPAC2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1ccccc1N
InChIInChI=1S/C13H9ClN2S/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h1-7H,16H2
InChIKeyIFBOGQIOPATGON-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.95
Rot. Bonds2

About 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile

2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile (PubChem CID 63082288) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
PubChem CID63082288
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1ccccc1N
InChIInChI=1S/C13H9ClN2S/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h1-7H,16H2
InChIKeyIFBOGQIOPATGON-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile 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

2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025
2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile
CID 67824195
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
3-(2-aminophenyl)sulfanyl-5-chloropyridin-2-amine
CID 110174669
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2-(2-chlorophenyl)sulfanylbenzonitrile
CID 15643699
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 63092064

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile (CID 63082288) is 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Sc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile?
The InChIKey is IFBOGQIOPATGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h1-7H,16H2.
What are the key properties of 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile?
2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile is sourced from PubChem (CID 63082288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).