2-methyl-4-methylidene-1-methylsulfonylcyclohexane

C9H16O2S — CID 90841950

IUPAC2-methyl-4-methylidene-1-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C9H16O2S/c1-7-4-5-9(8(2)6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3
InChIKeyCUDIVZAYJPXZEH-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.78
Rot. Bonds1

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

2-methyl-4-methylidene-1-methylsulfonylcyclohexane (PubChem CID 90841950) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methyl-4-methylidene-1-methylsulfonylcyclohexane.

Molecular Properties

Compound Name2-methyl-4-methylidene-1-methylsulfonylcyclohexane
PubChem CID90841950
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methyl-4-methylidene-1-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C9H16O2S/c1-7-4-5-9(8(2)6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3
InChIKeyCUDIVZAYJPXZEH-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylidene-1-methylsulfonylcyclohexane?
The IUPAC name of 2-methyl-4-methylidene-1-methylsulfonylcyclohexane (CID 90841950) is 2-methyl-4-methylidene-1-methylsulfonylcyclohexane.
What is the SMILES notation for 2-methyl-4-methylidene-1-methylsulfonylcyclohexane?
The canonical SMILES for 2-methyl-4-methylidene-1-methylsulfonylcyclohexane is C=C1CCC(S(C)(=O)=O)C(C)C1.
What is the InChIKey of 2-methyl-4-methylidene-1-methylsulfonylcyclohexane?
The InChIKey is CUDIVZAYJPXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7-4-5-9(8(2)6-7)12(3,10)11/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 2-methyl-4-methylidene-1-methylsulfonylcyclohexane?
2-methyl-4-methylidene-1-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 2-methyl-4-methylidene-1-methylsulfonylcyclohexane is sourced from PubChem (CID 90841950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).