3-(2-methylprop-2-enylsulfonyl)propanenitrile

C7H11NO2S — CID 82181587

IUPAC3-(2-methylprop-2-enylsulfonyl)propanenitrile
SMILESC=C(C)CS(=O)(=O)CCC#N
InChIInChI=1S/C7H11NO2S/c1-7(2)6-11(9,10)5-3-4-8/h1,3,5-6H2,2H3
InChIKeyGSHLGTMORFFFRY-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds4

About 3-(2-methylprop-2-enylsulfonyl)propanenitrile

3-(2-methylprop-2-enylsulfonyl)propanenitrile (PubChem CID 82181587) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfonyl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfonyl)propanenitrile
PubChem CID82181587
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-(2-methylprop-2-enylsulfonyl)propanenitrile
SMILESC=C(C)CS(=O)(=O)CCC#N
InChIInChI=1S/C7H11NO2S/c1-7(2)6-11(9,10)5-3-4-8/h1,3,5-6H2,2H3
InChIKeyGSHLGTMORFFFRY-UHFFFAOYSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.89
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

1,1-Dioxo-2,5-dihydro-1lambda6-thiophene-3-carbonitrile
CID 14737889
3-(Tert-butylsulfonyl)propanenitrile
CID 2172831
2-Prop-1-en-2-ylsulfonylpropanedinitrile
CID 18517212
3-Prop-2-enylsulfonylpropanenitrile
CID 82181557
2-Prop-2-enylsulfonylpropanenitrile
CID 88321734
2-Prop-1-en-2-ylsulfonylacetonitrile
CID 89059472
2-(2-Methylprop-2-enylsulfonyl)acetonitrile
CID 82181006
4-Prop-2-enylsulfonylbutanenitrile
CID 82183177
4-(2-Methylprop-2-enylsulfonyl)butanenitrile
CID 82183205
2-Butylsulfonylprop-2-enenitrile
CID 102248800
2-Propylsulfonylprop-2-enenitrile
CID 102248865
2-Methyl-2-propylsulfonylpropanenitrile
CID 116854990

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylsulfonyl)propanenitrile?
The IUPAC name of 3-(2-methylprop-2-enylsulfonyl)propanenitrile (CID 82181587) is 3-(2-methylprop-2-enylsulfonyl)propanenitrile.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfonyl)propanenitrile?
The canonical SMILES for 3-(2-methylprop-2-enylsulfonyl)propanenitrile is C=C(C)CS(=O)(=O)CCC#N.
What is the InChIKey of 3-(2-methylprop-2-enylsulfonyl)propanenitrile?
The InChIKey is GSHLGTMORFFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-7(2)6-11(9,10)5-3-4-8/h1,3,5-6H2,2H3.
What are the key properties of 3-(2-methylprop-2-enylsulfonyl)propanenitrile?
3-(2-methylprop-2-enylsulfonyl)propanenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfonyl)propanenitrile is sourced from PubChem (CID 82181587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).