1-methylidene-4-(methylsulfonylmethyl)cyclohexane

C9H16O2S — CID 91533223

IUPAC1-methylidene-4-(methylsulfonylmethyl)cyclohexane
SMILESC=C1CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)7-12(2,10)11/h9H,1,3-7H2,2H3
InChIKeyPUHXMIOKARXAIW-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.78
Rot. Bonds2

About 1-methylidene-4-(methylsulfonylmethyl)cyclohexane

1-methylidene-4-(methylsulfonylmethyl)cyclohexane (PubChem CID 91533223) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methylidene-4-(methylsulfonylmethyl)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(methylsulfonylmethyl)cyclohexane
PubChem CID91533223
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-methylidene-4-(methylsulfonylmethyl)cyclohexane
SMILESC=C1CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)7-12(2,10)11/h9H,1,3-7H2,2H3
InChIKeyPUHXMIOKARXAIW-UHFFFAOYSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 1-methylidene-4-(methylsulfonylmethyl)cyclohexane?
The IUPAC name of 1-methylidene-4-(methylsulfonylmethyl)cyclohexane (CID 91533223) is 1-methylidene-4-(methylsulfonylmethyl)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(methylsulfonylmethyl)cyclohexane?
The canonical SMILES for 1-methylidene-4-(methylsulfonylmethyl)cyclohexane is C=C1CCC(CS(C)(=O)=O)CC1.
What is the InChIKey of 1-methylidene-4-(methylsulfonylmethyl)cyclohexane?
The InChIKey is PUHXMIOKARXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)7-12(2,10)11/h9H,1,3-7H2,2H3.
What are the key properties of 1-methylidene-4-(methylsulfonylmethyl)cyclohexane?
1-methylidene-4-(methylsulfonylmethyl)cyclohexane has a molecular weight of 188.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(methylsulfonylmethyl)cyclohexane is sourced from PubChem (CID 91533223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).