2-prop-2-enylsulfonylacetonitrile

C5H7NO2S — CID 82180978

IUPAC2-prop-2-enylsulfonylacetonitrile
SMILESC=CCS(=O)(=O)CC#N
InChIInChI=1S/C5H7NO2S/c1-2-4-9(7,8)5-3-6/h2H,1,4-5H2
InChIKeyZRRPMVSHICWZKR-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.11
Rot. Bonds3

About 2-prop-2-enylsulfonylacetonitrile

2-prop-2-enylsulfonylacetonitrile (PubChem CID 82180978) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 2-prop-2-enylsulfonylacetonitrile.

Molecular Properties

Compound Name2-prop-2-enylsulfonylacetonitrile
PubChem CID82180978
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name2-prop-2-enylsulfonylacetonitrile
SMILESC=CCS(=O)(=O)CC#N
InChIInChI=1S/C5H7NO2S/c1-2-4-9(7,8)5-3-6/h2H,1,4-5H2
InChIKeyZRRPMVSHICWZKR-UHFFFAOYSA-N
XLogP0.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.11
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-prop-2-enylsulfonylacetonitrile?
The IUPAC name of 2-prop-2-enylsulfonylacetonitrile (CID 82180978) is 2-prop-2-enylsulfonylacetonitrile.
What is the SMILES notation for 2-prop-2-enylsulfonylacetonitrile?
The canonical SMILES for 2-prop-2-enylsulfonylacetonitrile is C=CCS(=O)(=O)CC#N.
What is the InChIKey of 2-prop-2-enylsulfonylacetonitrile?
The InChIKey is ZRRPMVSHICWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-2-4-9(7,8)5-3-6/h2H,1,4-5H2.
What are the key properties of 2-prop-2-enylsulfonylacetonitrile?
2-prop-2-enylsulfonylacetonitrile has a molecular weight of 145.18 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfonylacetonitrile is sourced from PubChem (CID 82180978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).