2-chloro-6-sulfanylbenzonitrile

C7H4ClNS — CID 21224765

IUPAC2-chloro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)cccc1Cl
InChIInChI=1S/C7H4ClNS/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
InChIKeyLEVUFKZOZYIXFZ-UHFFFAOYSA-N
MW169.64 g/mol
LogP2.50
Rot. Bonds

About 2-chloro-6-sulfanylbenzonitrile

2-chloro-6-sulfanylbenzonitrile (PubChem CID 21224765) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 2-chloro-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-sulfanylbenzonitrile
PubChem CID21224765
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name2-chloro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)cccc1Cl
InChIInChI=1S/C7H4ClNS/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
InChIKeyLEVUFKZOZYIXFZ-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'}

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Related Compounds

2-Chlorobenzonitrile
CID 13391
2-Chloro-4-mercaptobenzonitrile
CID 13878816
3-Chloro-2-cyanobenzenesulfonyl chloride
CID 18974428
3-Chloro-4-sulfanylbenzonitrile
CID 20037176
3-Chloro-5-sulfanylbenzonitrile
CID 59765566
5-Chloro-2-sulfanylbenzonitrile
CID 62494988
2-Chloro-4-(methylsulfanyl)benzonitrile
CID 62949006
2-Chloro-3-mercaptobenzonitrile
CID 91874115
4-Chloro-5-fluoro-2-sulfanylbenzonitrile
CID 69697733
2-Chloro-3-fluoro-6-sulfanylbenzonitrile
CID 117942244
2-Chloro-3-fluoro-6-methylsulfanylbenzonitrile
CID 118165117
2-Chloro-5-fluoro-4-sulfanylbenzonitrile
CID 122443341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-sulfanylbenzonitrile?
The IUPAC name of 2-chloro-6-sulfanylbenzonitrile (CID 21224765) is 2-chloro-6-sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-6-sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-6-sulfanylbenzonitrile is N#Cc1c(S)cccc1Cl.
What is the InChIKey of 2-chloro-6-sulfanylbenzonitrile?
The InChIKey is LEVUFKZOZYIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H.
What are the key properties of 2-chloro-6-sulfanylbenzonitrile?
2-chloro-6-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-6-sulfanylbenzonitrile is sourced from PubChem (CID 21224765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).