2-(2-methylprop-2-enylsulfonyl)acetonitrile

C6H9NO2S — CID 82181006

IUPAC2-(2-methylprop-2-enylsulfonyl)acetonitrile
SMILESC=C(C)CS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO2S/c1-6(2)5-10(8,9)4-3-7/h1,4-5H2,2H3
InChIKeyHMPVBPAZUOKFLR-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.50
Rot. Bonds3

About 2-(2-methylprop-2-enylsulfonyl)acetonitrile

2-(2-methylprop-2-enylsulfonyl)acetonitrile (PubChem CID 82181006) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfonyl)acetonitrile
PubChem CID82181006
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-(2-methylprop-2-enylsulfonyl)acetonitrile
SMILESC=C(C)CS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO2S/c1-6(2)5-10(8,9)4-3-7/h1,4-5H2,2H3
InChIKeyHMPVBPAZUOKFLR-UHFFFAOYSA-N
XLogP0.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfonyl)acetonitrile?
The IUPAC name of 2-(2-methylprop-2-enylsulfonyl)acetonitrile (CID 82181006) is 2-(2-methylprop-2-enylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2-methylprop-2-enylsulfonyl)acetonitrile is C=C(C)CS(=O)(=O)CC#N.
What is the InChIKey of 2-(2-methylprop-2-enylsulfonyl)acetonitrile?
The InChIKey is HMPVBPAZUOKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-6(2)5-10(8,9)4-3-7/h1,4-5H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfonyl)acetonitrile?
2-(2-methylprop-2-enylsulfonyl)acetonitrile has a molecular weight of 159.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfonyl)acetonitrile is sourced from PubChem (CID 82181006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).