2-(benzenesulfonyl)propanenitrile

C9H9NO2S — CID 18790960

IUPAC2-(benzenesulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyLKABVKWBDJYSCI-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.37
Rot. Bonds2

About 2-(benzenesulfonyl)propanenitrile

2-(benzenesulfonyl)propanenitrile (PubChem CID 18790960) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(benzenesulfonyl)propanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)propanenitrile
PubChem CID18790960
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-(benzenesulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyLKABVKWBDJYSCI-UHFFFAOYSA-N
XLogP1.37
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
Phenylsulphonylacetonitrile
CID 82077
Acrylonitrile, 3-(phenylsulfonyl)-
CID 1711930
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
(Phenylthio)acetonitrile
CID 78891
3-(Benzenesulfonyl)-2-chloropropanenitrile
CID 121458
Tosylacetonitrile
CID 79776
Butyl phenyl sulfone
CID 238507

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)propanenitrile?
The IUPAC name of 2-(benzenesulfonyl)propanenitrile (CID 18790960) is 2-(benzenesulfonyl)propanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)propanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)propanenitrile is CC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)propanenitrile?
The InChIKey is LKABVKWBDJYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-8(7-10)13(11,12)9-5-3-2-4-6-9/h2-6,8H,1H3.
What are the key properties of 2-(benzenesulfonyl)propanenitrile?
2-(benzenesulfonyl)propanenitrile has a molecular weight of 195.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)propanenitrile is sourced from PubChem (CID 18790960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).