2-chloro-4-methylsulfanylbenzonitrile

C8H6ClNS — CID 62949006

IUPAC2-chloro-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClNS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKeyGYENKVXDBQJXND-UHFFFAOYSA-N
MW183.66 g/mol
LogP2.93
Rot. Bonds1

About 2-chloro-4-methylsulfanylbenzonitrile

2-chloro-4-methylsulfanylbenzonitrile (PubChem CID 62949006) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-methylsulfanylbenzonitrile
PubChem CID62949006
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name2-chloro-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClNS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKeyGYENKVXDBQJXND-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-methylsulfanylbenzonitrile (CID 62949006) is 2-chloro-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-methylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-methylsulfanylbenzonitrile is CSc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfanylbenzonitrile?
The InChIKey is GYENKVXDBQJXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3.
What are the key properties of 2-chloro-4-methylsulfanylbenzonitrile?
2-chloro-4-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 2-chloro-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 62949006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).