5-methylsulfonylpent-2-enenitrile

C6H9NO2S — CID 123383624

IUPAC5-methylsulfonylpent-2-enenitrile
SMILESCS(=O)(=O)CCC=CC#N
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6-4-2-3-5-7/h2-3H,4,6H2,1H3
InChIKeyAIFAZXIENDQBDA-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.50
Rot. Bonds3

About 5-methylsulfonylpent-2-enenitrile

5-methylsulfonylpent-2-enenitrile (PubChem CID 123383624) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 5-methylsulfonylpent-2-enenitrile.

Molecular Properties

Compound Name5-methylsulfonylpent-2-enenitrile
PubChem CID123383624
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name5-methylsulfonylpent-2-enenitrile
SMILESCS(=O)(=O)CCC=CC#N
InChIInChI=1S/C6H9NO2S/c1-10(8,9)6-4-2-3-5-7/h2-3H,4,6H2,1H3
InChIKeyAIFAZXIENDQBDA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-Methylsulfonylpent-2-ene
CID 85651647
(E)-4-methylsulfonylbut-2-enenitrile
CID 90046571
(E)-5-methylsulfonylpent-2-enenitrile
CID 90046782
(Z)-2-methylsulfonylhex-2-enenitrile
CID 90046811
6-Methylsulfonylhex-2-enenitrile
CID 90046812
(E)-7-methylsulfonylhept-2-enenitrile
CID 90047007
(Z)-4-methylsulfonylbut-2-enenitrile
CID 118013165
4-Methylsulfonylbut-2-enenitrile
CID 123414028
7-Methylsulfonylhept-2-enenitrile
CID 123809446
(E)-6-methylsulfonylhex-2-enenitrile
CID 140679069
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
2-Methylsulfonylhex-2-enenitrile
CID 144589563

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylpent-2-enenitrile?
The IUPAC name of 5-methylsulfonylpent-2-enenitrile (CID 123383624) is 5-methylsulfonylpent-2-enenitrile.
What is the SMILES notation for 5-methylsulfonylpent-2-enenitrile?
The canonical SMILES for 5-methylsulfonylpent-2-enenitrile is CS(=O)(=O)CCC=CC#N.
What is the InChIKey of 5-methylsulfonylpent-2-enenitrile?
The InChIKey is AIFAZXIENDQBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-10(8,9)6-4-2-3-5-7/h2-3H,4,6H2,1H3.
What are the key properties of 5-methylsulfonylpent-2-enenitrile?
5-methylsulfonylpent-2-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 5-methylsulfonylpent-2-enenitrile is sourced from PubChem (CID 123383624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).