4-chloro-2-methylsulfanylbenzonitrile

C8H6ClNS — CID 19076710

IUPAC4-chloro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C8H6ClNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyFKVIHYIDJOIHFQ-UHFFFAOYSA-N
MW183.66 g/mol
LogP2.93
Rot. Bonds1

About 4-chloro-2-methylsulfanylbenzonitrile

4-chloro-2-methylsulfanylbenzonitrile (PubChem CID 19076710) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylbenzonitrile
PubChem CID19076710
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name4-chloro-2-methylsulfanylbenzonitrile
SMILESCSc1cc(Cl)ccc1C#N
InChIInChI=1S/C8H6ClNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyFKVIHYIDJOIHFQ-UHFFFAOYSA-N
XLogP2.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692
2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
CID 63082288
4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride
CID 21105817
2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
CID 57187554
5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
CID 160967991
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 63092064
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63538783
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 63094439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylbenzonitrile?
The IUPAC name of 4-chloro-2-methylsulfanylbenzonitrile (CID 19076710) is 4-chloro-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-chloro-2-methylsulfanylbenzonitrile?
The canonical SMILES for 4-chloro-2-methylsulfanylbenzonitrile is CSc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-methylsulfanylbenzonitrile?
The InChIKey is FKVIHYIDJOIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3.
What are the key properties of 4-chloro-2-methylsulfanylbenzonitrile?
4-chloro-2-methylsulfanylbenzonitrile has a molecular weight of 183.66 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 19076710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).