2-methyl-4-methylidene-1-methylsulfinylcyclohexane

C9H16OS — CID 91598604

IUPAC2-methyl-4-methylidene-1-methylsulfinylcyclohexane
SMILESC=C1CCC(S(C)=O)C(C)C1
InChIInChI=1S/C9H16OS/c1-7-4-5-9(11(3)10)8(2)6-7/h8-9H,1,4-6H2,2-3H3
InChIKeyOAHHWZRHZIEDQJ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.11
Rot. Bonds1

About 2-methyl-4-methylidene-1-methylsulfinylcyclohexane

2-methyl-4-methylidene-1-methylsulfinylcyclohexane (PubChem CID 91598604) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-4-methylidene-1-methylsulfinylcyclohexane.

Molecular Properties

Compound Name2-methyl-4-methylidene-1-methylsulfinylcyclohexane
PubChem CID91598604
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-4-methylidene-1-methylsulfinylcyclohexane
SMILESC=C1CCC(S(C)=O)C(C)C1
InChIInChI=1S/C9H16OS/c1-7-4-5-9(11(3)10)8(2)6-7/h8-9H,1,4-6H2,2-3H3
InChIKeyOAHHWZRHZIEDQJ-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-4-methylidene-1-methylsulfinylcyclohexane 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 2-methyl-4-methylidene-1-methylsulfinylcyclohexane?
The IUPAC name of 2-methyl-4-methylidene-1-methylsulfinylcyclohexane (CID 91598604) is 2-methyl-4-methylidene-1-methylsulfinylcyclohexane.
What is the SMILES notation for 2-methyl-4-methylidene-1-methylsulfinylcyclohexane?
The canonical SMILES for 2-methyl-4-methylidene-1-methylsulfinylcyclohexane is C=C1CCC(S(C)=O)C(C)C1.
What is the InChIKey of 2-methyl-4-methylidene-1-methylsulfinylcyclohexane?
The InChIKey is OAHHWZRHZIEDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7-4-5-9(11(3)10)8(2)6-7/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 2-methyl-4-methylidene-1-methylsulfinylcyclohexane?
2-methyl-4-methylidene-1-methylsulfinylcyclohexane has a molecular weight of 172.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylidene-1-methylsulfinylcyclohexane is sourced from PubChem (CID 91598604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).