(E)-6-methylsulfonylhex-2-enenitrile

C7H11NO2S — CID 140679069

IUPAC(E)-6-methylsulfonylhex-2-enenitrile
SMILESCS(=O)(=O)CCC/C=C/C#N
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6-8/h2,4H,3,5,7H2,1H3/b4-2+
InChIKeyLYQFBYMGTPDQMG-DUXPYHPUSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds4

About (E)-6-methylsulfonylhex-2-enenitrile

(E)-6-methylsulfonylhex-2-enenitrile (PubChem CID 140679069) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (E)-6-methylsulfonylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-6-methylsulfonylhex-2-enenitrile
PubChem CID140679069
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(E)-6-methylsulfonylhex-2-enenitrile
SMILESCS(=O)(=O)CCC/C=C/C#N
InChIInChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6-8/h2,4H,3,5,7H2,1H3/b4-2+
InChIKeyLYQFBYMGTPDQMG-DUXPYHPUSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(Methylsulfonyl)pent-4-enenitrile
CID 22082504
2-Pent-4-enylsulfonylacetonitrile
CID 86010476
(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
5-Methylsulfonylpent-2-enenitrile
CID 123383624
7-Methylsulfonylhept-2-enenitrile
CID 123809446
2-(1,1-Dioxo-2,3-dihydrothiopyran-4-ylidene)acetonitrile
CID 140261946
2-Methylsulfonylhex-2-enenitrile
CID 144589563
2-(3-Ethylsulfonylcyclobutylidene)acetonitrile
CID 146601269
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
CID 155700343

Frequently Asked Questions

What is the IUPAC name of (E)-6-methylsulfonylhex-2-enenitrile?
The IUPAC name of (E)-6-methylsulfonylhex-2-enenitrile (CID 140679069) is (E)-6-methylsulfonylhex-2-enenitrile.
What is the SMILES notation for (E)-6-methylsulfonylhex-2-enenitrile?
The canonical SMILES for (E)-6-methylsulfonylhex-2-enenitrile is CS(=O)(=O)CCC/C=C/C#N.
What is the InChIKey of (E)-6-methylsulfonylhex-2-enenitrile?
The InChIKey is LYQFBYMGTPDQMG-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11(9,10)7-5-3-2-4-6-8/h2,4H,3,5,7H2,1H3/b4-2+.
What are the key properties of (E)-6-methylsulfonylhex-2-enenitrile?
(E)-6-methylsulfonylhex-2-enenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methylsulfonylhex-2-enenitrile is sourced from PubChem (CID 140679069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).