2-methylsulfonylhex-2-enenitrile

C7H11NO2S — CID 144589563

IUPAC2-methylsulfonylhex-2-enenitrile
SMILESCCCC=C(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-3-4-5-7(6-8)11(2,9)10/h5H,3-4H2,1-2H3
InChIKeyJDQNUCJLEGLGMZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.24
Rot. Bonds3

About 2-methylsulfonylhex-2-enenitrile

2-methylsulfonylhex-2-enenitrile (PubChem CID 144589563) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methylsulfonylhex-2-enenitrile.

Molecular Properties

Compound Name2-methylsulfonylhex-2-enenitrile
PubChem CID144589563
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-methylsulfonylhex-2-enenitrile
SMILESCCCC=C(C#N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-3-4-5-7(6-8)11(2,9)10/h5H,3-4H2,1-2H3
InChIKeyJDQNUCJLEGLGMZ-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

(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
(E)-6-methylsulfonylhex-2-enenitrile
CID 140679069
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
CID 155700343
3-Chloro-4-methyl-4-methylsulfonylpent-2-enenitrile
CID 77015270

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylhex-2-enenitrile?
The IUPAC name of 2-methylsulfonylhex-2-enenitrile (CID 144589563) is 2-methylsulfonylhex-2-enenitrile.
What is the SMILES notation for 2-methylsulfonylhex-2-enenitrile?
The canonical SMILES for 2-methylsulfonylhex-2-enenitrile is CCCC=C(C#N)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylhex-2-enenitrile?
The InChIKey is JDQNUCJLEGLGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-4-5-7(6-8)11(2,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfonylhex-2-enenitrile?
2-methylsulfonylhex-2-enenitrile has a molecular weight of 173.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylhex-2-enenitrile is sourced from PubChem (CID 144589563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).