2-methyl-2-methylsulfonylpent-4-enenitrile

C7H11NO2S — CID 89095397

IUPAC2-methyl-2-methylsulfonylpent-4-enenitrile
SMILESC=CCC(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-4-5-7(2,6-8)11(3,9)10/h4H,1,5H2,2-3H3
InChIKeyZRJCEXGWQPBRTD-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds3

About 2-methyl-2-methylsulfonylpent-4-enenitrile

2-methyl-2-methylsulfonylpent-4-enenitrile (PubChem CID 89095397) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylpent-4-enenitrile.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylpent-4-enenitrile
PubChem CID89095397
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-methyl-2-methylsulfonylpent-4-enenitrile
SMILESC=CCC(C)(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-4-5-7(2,6-8)11(3,9)10/h4H,1,5H2,2-3H3
InChIKeyZRJCEXGWQPBRTD-UHFFFAOYSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylpent-4-enenitrile?
The IUPAC name of 2-methyl-2-methylsulfonylpent-4-enenitrile (CID 89095397) is 2-methyl-2-methylsulfonylpent-4-enenitrile.
What is the SMILES notation for 2-methyl-2-methylsulfonylpent-4-enenitrile?
The canonical SMILES for 2-methyl-2-methylsulfonylpent-4-enenitrile is C=CCC(C)(C#N)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylpent-4-enenitrile?
The InChIKey is ZRJCEXGWQPBRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-5-7(2,6-8)11(3,9)10/h4H,1,5H2,2-3H3.
What are the key properties of 2-methyl-2-methylsulfonylpent-4-enenitrile?
2-methyl-2-methylsulfonylpent-4-enenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylpent-4-enenitrile is sourced from PubChem (CID 89095397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).