2-(benzenesulfonyl)hex-5-enenitrile

C12H13NO2S — CID 10263483

IUPAC2-(benzenesulfonyl)hex-5-enenitrile
SMILESC=CCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h2,4-6,8-9,12H,1,3,7H2
InChIKeyMZGCGHZCDNVCHL-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.32
Rot. Bonds5

About 2-(benzenesulfonyl)hex-5-enenitrile

2-(benzenesulfonyl)hex-5-enenitrile (PubChem CID 10263483) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)hex-5-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)hex-5-enenitrile
PubChem CID10263483
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(benzenesulfonyl)hex-5-enenitrile
SMILESC=CCCC(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h2,4-6,8-9,12H,1,3,7H2
InChIKeyMZGCGHZCDNVCHL-UHFFFAOYSA-N
XLogP2.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Fluoresone
CID 71814
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
((1-Methylethyl)sulfonyl)benzene
CID 199476
2-(Benzenesulfonyl)ethan-1-amine
CID 3545497

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)hex-5-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)hex-5-enenitrile (CID 10263483) is 2-(benzenesulfonyl)hex-5-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)hex-5-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)hex-5-enenitrile is C=CCCC(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)hex-5-enenitrile?
The InChIKey is MZGCGHZCDNVCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-3-7-12(10-13)16(14,15)11-8-5-4-6-9-11/h2,4-6,8-9,12H,1,3,7H2.
What are the key properties of 2-(benzenesulfonyl)hex-5-enenitrile?
2-(benzenesulfonyl)hex-5-enenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)hex-5-enenitrile is sourced from PubChem (CID 10263483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).