1-methyl-4-methylidene-2-methylsulfonylcyclohexane

C9H16O2S — CID 91301955

IUPAC1-methyl-4-methylidene-2-methylsulfonylcyclohexane
SMILESC=C1CCC(C)C(S(C)(=O)=O)C1
InChIInChI=1S/C9H16O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3
InChIKeyQNIMMLSVLHLQDV-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.78
Rot. Bonds1

About 1-methyl-4-methylidene-2-methylsulfonylcyclohexane

1-methyl-4-methylidene-2-methylsulfonylcyclohexane (PubChem CID 91301955) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methyl-4-methylidene-2-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-methyl-4-methylidene-2-methylsulfonylcyclohexane
PubChem CID91301955
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-methyl-4-methylidene-2-methylsulfonylcyclohexane
SMILESC=C1CCC(C)C(S(C)(=O)=O)C1
InChIInChI=1S/C9H16O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3
InChIKeyQNIMMLSVLHLQDV-UHFFFAOYSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methyl-4-methylidene-2-methylsulfonylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylidene-2-methylsulfonylcyclohexane?
The IUPAC name of 1-methyl-4-methylidene-2-methylsulfonylcyclohexane (CID 91301955) is 1-methyl-4-methylidene-2-methylsulfonylcyclohexane.
What is the SMILES notation for 1-methyl-4-methylidene-2-methylsulfonylcyclohexane?
The canonical SMILES for 1-methyl-4-methylidene-2-methylsulfonylcyclohexane is C=C1CCC(C)C(S(C)(=O)=O)C1.
What is the InChIKey of 1-methyl-4-methylidene-2-methylsulfonylcyclohexane?
The InChIKey is QNIMMLSVLHLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 1-methyl-4-methylidene-2-methylsulfonylcyclohexane?
1-methyl-4-methylidene-2-methylsulfonylcyclohexane has a molecular weight of 188.29 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylidene-2-methylsulfonylcyclohexane is sourced from PubChem (CID 91301955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).