1-methyl-4-methylsulfonylcyclohexene

C8H14O2S — CID 89224820

IUPAC1-methyl-4-methylsulfonylcyclohexene
SMILESCC1=CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,8H,4-6H2,1-2H3
InChIKeySBPMZRRVGWKSOO-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.53
Rot. Bonds1

About 1-methyl-4-methylsulfonylcyclohexene

1-methyl-4-methylsulfonylcyclohexene (PubChem CID 89224820) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylcyclohexene.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylcyclohexene
PubChem CID89224820
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-methyl-4-methylsulfonylcyclohexene
SMILESCC1=CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,8H,4-6H2,1-2H3
InChIKeySBPMZRRVGWKSOO-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.53
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 1-methyl-4-methylsulfonylcyclohexene?
The IUPAC name of 1-methyl-4-methylsulfonylcyclohexene (CID 89224820) is 1-methyl-4-methylsulfonylcyclohexene.
What is the SMILES notation for 1-methyl-4-methylsulfonylcyclohexene?
The canonical SMILES for 1-methyl-4-methylsulfonylcyclohexene is CC1=CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-4-methylsulfonylcyclohexene?
The InChIKey is SBPMZRRVGWKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3,8H,4-6H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonylcyclohexene?
1-methyl-4-methylsulfonylcyclohexene has a molecular weight of 174.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylcyclohexene is sourced from PubChem (CID 89224820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).