2-pent-4-enylsulfonylacetonitrile

C7H11NO2S — CID 86010476

IUPAC2-pent-4-enylsulfonylacetonitrile
SMILESC=CCCCS(=O)(=O)CC#N
InChIInChI=1S/C7H11NO2S/c1-2-3-4-6-11(9,10)7-5-8/h2H,1,3-4,6-7H2
InChIKeyFNJIJDDQNHQYRS-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds5

About 2-pent-4-enylsulfonylacetonitrile

2-pent-4-enylsulfonylacetonitrile (PubChem CID 86010476) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-pent-4-enylsulfonylacetonitrile.

Molecular Properties

Compound Name2-pent-4-enylsulfonylacetonitrile
PubChem CID86010476
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-pent-4-enylsulfonylacetonitrile
SMILESC=CCCCS(=O)(=O)CC#N
InChIInChI=1S/C7H11NO2S/c1-2-3-4-6-11(9,10)7-5-8/h2H,1,3-4,6-7H2
InChIKeyFNJIJDDQNHQYRS-UHFFFAOYSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6,6,6-Trifluorohex-1-en-3-ylsulfonyl)acetonitrile
CID 174552719
2-(Methylsulfonyl)pent-4-enenitrile
CID 22082504
2-Prop-2-enylsulfonylacetonitrile
CID 82180978
3-Prop-2-enylsulfonylpropanenitrile
CID 82181557
2-Hex-5-enylsulfonylacetonitrile
CID 86010534
2-Pentylsulfonylpent-4-enenitrile
CID 88102408
2-Prop-2-enylsulfonylpropanenitrile
CID 88321734
6-Methylsulfonylhex-2-enenitrile
CID 90046812
2-(2-Methylbut-3-en-2-ylsulfonyl)acetonitrile
CID 130349805
(E)-6-methylsulfonylhex-2-enenitrile
CID 140679069
4-Prop-2-enylsulfonylbutanenitrile
CID 82183177
(2S)-2-methylsulfonylpent-4-enenitrile
CID 129395230

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enylsulfonylacetonitrile?
The IUPAC name of 2-pent-4-enylsulfonylacetonitrile (CID 86010476) is 2-pent-4-enylsulfonylacetonitrile.
What is the SMILES notation for 2-pent-4-enylsulfonylacetonitrile?
The canonical SMILES for 2-pent-4-enylsulfonylacetonitrile is C=CCCCS(=O)(=O)CC#N.
What is the InChIKey of 2-pent-4-enylsulfonylacetonitrile?
The InChIKey is FNJIJDDQNHQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-3-4-6-11(9,10)7-5-8/h2H,1,3-4,6-7H2.
What are the key properties of 2-pent-4-enylsulfonylacetonitrile?
2-pent-4-enylsulfonylacetonitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enylsulfonylacetonitrile is sourced from PubChem (CID 86010476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).