2-chloro-4-ethylsulfanylbenzonitrile

C9H8ClNS — CID 62947998

IUPAC2-chloro-4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H8ClNS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3
InChIKeyXSUBEHWFLHQUQU-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.32
Rot. Bonds2

About 2-chloro-4-ethylsulfanylbenzonitrile

2-chloro-4-ethylsulfanylbenzonitrile (PubChem CID 62947998) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethylsulfanylbenzonitrile
PubChem CID62947998
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name2-chloro-4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H8ClNS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3
InChIKeyXSUBEHWFLHQUQU-UHFFFAOYSA-N
XLogP3.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-ethylsulfanylbenzonitrile (CID 62947998) is 2-chloro-4-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-ethylsulfanylbenzonitrile is CCSc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-ethylsulfanylbenzonitrile?
The InChIKey is XSUBEHWFLHQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfanylbenzonitrile?
2-chloro-4-ethylsulfanylbenzonitrile has a molecular weight of 197.69 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfanylbenzonitrile is sourced from PubChem (CID 62947998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).