2-chloro-5-sulfanylbenzonitrile

C7H4ClNS — CID 91874006

IUPAC2-chloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)ccc1Cl
InChIInChI=1S/C7H4ClNS/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
InChIKeyGQFHDOABVASHHD-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.50
Rot. Bonds

About 2-chloro-5-sulfanylbenzonitrile

2-chloro-5-sulfanylbenzonitrile (PubChem CID 91874006) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 2-chloro-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-sulfanylbenzonitrile
PubChem CID91874006
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name2-chloro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)ccc1Cl
InChIInChI=1S/C7H4ClNS/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
InChIKeyGQFHDOABVASHHD-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-chloro-5-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

2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
CID 137474064
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-chlorobenzonitrile
CID 139060041
2-chloro-5-phenylselanylbenzonitrile
CID 164671491
2-chloro-5-(2-hydroxyacetyl)benzonitrile
CID 18783104
N-(5-bromo-2-cyanophenyl)-2-chloro-5-sulfanylbenzamide
CID 107801633
2-chlorobenzonitrile;hydron
CID 131860473
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
CID 91880333
2-chloro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzonitrile
CID 21463671
5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
CID 53221835
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-sulfanylbenzonitrile?
The IUPAC name of 2-chloro-5-sulfanylbenzonitrile (CID 91874006) is 2-chloro-5-sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-5-sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-5-sulfanylbenzonitrile is N#Cc1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-5-sulfanylbenzonitrile?
The InChIKey is GQFHDOABVASHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H.
What are the key properties of 2-chloro-5-sulfanylbenzonitrile?
2-chloro-5-sulfanylbenzonitrile has a molecular weight of 169.64 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-sulfanylbenzonitrile is sourced from PubChem (CID 91874006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).