3,5-dichloro-4-sulfanylbenzonitrile

C7H3Cl2NS — CID 177238776

IUPAC3,5-dichloro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(Cl)c(S)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKeyGXAPQUVGKIPNCE-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.15
Rot. Bonds

About 3,5-dichloro-4-sulfanylbenzonitrile

3,5-dichloro-4-sulfanylbenzonitrile (PubChem CID 177238776) has the molecular formula C7H3Cl2NS and a molecular weight of 204.08 g/mol. Its IUPAC name is 3,5-dichloro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-sulfanylbenzonitrile
PubChem CID177238776
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08 g/mol
Exact Mass202.94
IUPAC Name3,5-dichloro-4-sulfanylbenzonitrile
SMILESN#Cc1cc(Cl)c(S)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKeyGXAPQUVGKIPNCE-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-4-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-5-cyano-2-sulfanylbenzenesulfonyl chloride
CID 131073149
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
3,4-dibromo-5-chlorobenzonitrile
CID 169336449
sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 22351751
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
3-chloro-4-methyl-5-(methylamino)benzonitrile
CID 89376442
2-chloro-4-cyano-6-fluorobenzenesulfonyl chloride
CID 130996596
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287
2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131091431

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-sulfanylbenzonitrile?
The IUPAC name of 3,5-dichloro-4-sulfanylbenzonitrile (CID 177238776) is 3,5-dichloro-4-sulfanylbenzonitrile.
What is the SMILES notation for 3,5-dichloro-4-sulfanylbenzonitrile?
The canonical SMILES for 3,5-dichloro-4-sulfanylbenzonitrile is N#Cc1cc(Cl)c(S)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-sulfanylbenzonitrile?
The InChIKey is GXAPQUVGKIPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H.
What are the key properties of 3,5-dichloro-4-sulfanylbenzonitrile?
3,5-dichloro-4-sulfanylbenzonitrile has a molecular weight of 204.08 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-sulfanylbenzonitrile is sourced from PubChem (CID 177238776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).