4-methylsulfonylcyclohexene

C7H12O2S — CID 14929051

IUPAC4-methylsulfonylcyclohexene
SMILESCS(=O)(=O)C1CC=CCC1
InChIInChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChIKeyVUJCYPPJTJDSBY-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.14
Rot. Bonds1

About 4-methylsulfonylcyclohexene

4-methylsulfonylcyclohexene (PubChem CID 14929051) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4-methylsulfonylcyclohexene.

Molecular Properties

Compound Name4-methylsulfonylcyclohexene
PubChem CID14929051
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4-methylsulfonylcyclohexene
SMILESCS(=O)(=O)C1CC=CCC1
InChIInChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChIKeyVUJCYPPJTJDSBY-UHFFFAOYSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylsulfonylcyclohexene?
The IUPAC name of 4-methylsulfonylcyclohexene (CID 14929051) is 4-methylsulfonylcyclohexene.
What is the SMILES notation for 4-methylsulfonylcyclohexene?
The canonical SMILES for 4-methylsulfonylcyclohexene is CS(=O)(=O)C1CC=CCC1.
What is the InChIKey of 4-methylsulfonylcyclohexene?
The InChIKey is VUJCYPPJTJDSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3.
What are the key properties of 4-methylsulfonylcyclohexene?
4-methylsulfonylcyclohexene has a molecular weight of 160.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylcyclohexene is sourced from PubChem (CID 14929051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).