2-methylsulfonylpent-4-enenitrile

C6H9NO2S — CID 22082504

IUPAC2-methylsulfonylpent-4-enenitrile
SMILESC=CCC(C#N)S(C)(=O)=O
InChIInChI=1S/C6H9NO2S/c1-3-4-6(5-7)10(2,8)9/h3,6H,1,4H2,2H3
InChIKeyDRRIYWNRJGIPOH-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.50
Rot. Bonds3

About 2-methylsulfonylpent-4-enenitrile

2-methylsulfonylpent-4-enenitrile (PubChem CID 22082504) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-methylsulfonylpent-4-enenitrile.

Molecular Properties

Compound Name2-methylsulfonylpent-4-enenitrile
PubChem CID22082504
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-methylsulfonylpent-4-enenitrile
SMILESC=CCC(C#N)S(C)(=O)=O
InChIInChI=1S/C6H9NO2S/c1-3-4-6(5-7)10(2,8)9/h3,6H,1,4H2,2H3
InChIKeyDRRIYWNRJGIPOH-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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Related Compounds

5-(Methylsulfinyl)-4-pentenenitrile
CID 85993301
(E)-5-[(S)-methylsulfinyl]pent-4-enenitrile
CID 163006419
2-(Fluoromethyl)-2-(methylsulfonyl)pent-4-enenitrile
CID 117843896
(2S)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile
CID 125493462
(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile
CID 125493463
3-Prop-2-enylsulfonylpropanenitrile
CID 82181557
2-Pent-4-enylsulfonylacetonitrile
CID 86010476
2-Hex-5-enylsulfonylacetonitrile
CID 86010534
2-Pentylsulfonylpent-4-enenitrile
CID 88102408
2-Prop-2-enylsulfonylpropanenitrile
CID 88321734
2-methyl-2-methylsulfonyl(114C)pent-4-enenitrile
CID 89052010
2-Methyl-2-(methylsulfonyl)pent-4-enenitrile
CID 89095397

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpent-4-enenitrile?
The IUPAC name of 2-methylsulfonylpent-4-enenitrile (CID 22082504) is 2-methylsulfonylpent-4-enenitrile.
What is the SMILES notation for 2-methylsulfonylpent-4-enenitrile?
The canonical SMILES for 2-methylsulfonylpent-4-enenitrile is C=CCC(C#N)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylpent-4-enenitrile?
The InChIKey is DRRIYWNRJGIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-4-6(5-7)10(2,8)9/h3,6H,1,4H2,2H3.
What are the key properties of 2-methylsulfonylpent-4-enenitrile?
2-methylsulfonylpent-4-enenitrile 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-methylsulfonylpent-4-enenitrile is sourced from PubChem (CID 22082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).