1-methylidene-4-(methylsulfonylmethoxy)cyclohexane

C9H16O3S — CID 90932789

IUPAC1-methylidene-4-(methylsulfonylmethoxy)cyclohexane
SMILESC=C1CCC(OCS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O3S/c1-8-3-5-9(6-4-8)12-7-13(2,10)11/h9H,1,3-7H2,2H3
InChIKeySCDTXSVTEYCDJZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds3

About 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane

1-methylidene-4-(methylsulfonylmethoxy)cyclohexane (PubChem CID 90932789) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(methylsulfonylmethoxy)cyclohexane
PubChem CID90932789
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-methylidene-4-(methylsulfonylmethoxy)cyclohexane
SMILESC=C1CCC(OCS(C)(=O)=O)CC1
InChIInChI=1S/C9H16O3S/c1-8-3-5-9(6-4-8)12-7-13(2,10)11/h9H,1,3-7H2,2H3
InChIKeySCDTXSVTEYCDJZ-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylidene-4-(methylsulfinylmethoxy)cyclohexane
CID 90692399
1-Methylidene-4-(methylsulfanylmethoxy)cyclohexane
CID 91102634
1-Methylidene-4-(2-methylsulfonylethoxy)cyclohexane
CID 91288542
1-Butoxy-4-methylidene-2-methylsulfonylcyclohexane
CID 91313885
(4-Methylidenecyclohexyl) methanesulfonate
CID 91440659
1-Methylidene-4-(2-methylsulfinylethoxy)cyclohexane
CID 91578092
(4-Propan-2-ylidenecyclohexyl) methanesulfonate
CID 101694892

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane?
The IUPAC name of 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane (CID 90932789) is 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane?
The canonical SMILES for 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane is C=C1CCC(OCS(C)(=O)=O)CC1.
What is the InChIKey of 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane?
The InChIKey is SCDTXSVTEYCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8-3-5-9(6-4-8)12-7-13(2,10)11/h9H,1,3-7H2,2H3.
What are the key properties of 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane?
1-methylidene-4-(methylsulfonylmethoxy)cyclohexane has a molecular weight of 204.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(methylsulfonylmethoxy)cyclohexane is sourced from PubChem (CID 90932789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).