1-methylidene-4-methylsulfonylcyclohexane

C8H14O2S — CID 90725561

IUPAC1-methylidene-4-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h8H,1,3-6H2,2H3
InChIKeyBASAZMHGEHXBKX-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.53
Rot. Bonds1

About 1-methylidene-4-methylsulfonylcyclohexane

1-methylidene-4-methylsulfonylcyclohexane (PubChem CID 90725561) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-methylidene-4-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-methylidene-4-methylsulfonylcyclohexane
PubChem CID90725561
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-methylidene-4-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h8H,1,3-6H2,2H3
InChIKeyBASAZMHGEHXBKX-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.53
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-methylsulfonylcyclohexane?
The IUPAC name of 1-methylidene-4-methylsulfonylcyclohexane (CID 90725561) is 1-methylidene-4-methylsulfonylcyclohexane.
What is the SMILES notation for 1-methylidene-4-methylsulfonylcyclohexane?
The canonical SMILES for 1-methylidene-4-methylsulfonylcyclohexane is C=C1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylidene-4-methylsulfonylcyclohexane?
The InChIKey is BASAZMHGEHXBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h8H,1,3-6H2,2H3.
What are the key properties of 1-methylidene-4-methylsulfonylcyclohexane?
1-methylidene-4-methylsulfonylcyclohexane has a molecular weight of 174.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-methylsulfonylcyclohexane is sourced from PubChem (CID 90725561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).