2-ethylsulfanylbenzonitrile

C9H9NS — CID 13213856

IUPAC2-ethylsulfanylbenzonitrile
SMILESCCSc1ccccc1C#N
InChIInChI=1S/C9H9NS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
InChIKeyBFLMZPFXXUVDMO-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.67
Rot. Bonds2

About 2-ethylsulfanylbenzonitrile

2-ethylsulfanylbenzonitrile (PubChem CID 13213856) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-ethylsulfanylbenzonitrile
PubChem CID13213856
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-ethylsulfanylbenzonitrile
SMILESCCSc1ccccc1C#N
InChIInChI=1S/C9H9NS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
InChIKeyBFLMZPFXXUVDMO-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-2-(methylsulfanyl)benzene
CID 259743
4-(Methylthio)benzonitrile
CID 590960
4-Cyclohexylthio-benzonitrile
CID 58495647
2-(Methylthio)benzonitrile
CID 138781
2-Mercaptobenzonitrile
CID 11018926
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353
4-[(4-Fluorophenyl)methylsulfanyl]benzonitrile
CID 71457606
4-(3-Methylbutylsulfanyl)benzene-1,2-dicarbonitrile
CID 71462972
4-(2-Phenylethylsulfanyl)benzonitrile
CID 71455816

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylbenzonitrile?
The IUPAC name of 2-ethylsulfanylbenzonitrile (CID 13213856) is 2-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-ethylsulfanylbenzonitrile is CCSc1ccccc1C#N.
What is the InChIKey of 2-ethylsulfanylbenzonitrile?
The InChIKey is BFLMZPFXXUVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3.
What are the key properties of 2-ethylsulfanylbenzonitrile?
2-ethylsulfanylbenzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylbenzonitrile is sourced from PubChem (CID 13213856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).