2-methoxy-1-methylidene-4-methylsulfonylcyclohexane

C9H16O3S — CID 123382169

IUPAC2-methoxy-1-methylidene-4-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)CC1OC
InChIInChI=1S/C9H16O3S/c1-7-4-5-8(13(3,10)11)6-9(7)12-2/h8-9H,1,4-6H2,2-3H3
InChIKeyXTSMIYOMUGVCIH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.15
Rot. Bonds2

About 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane

2-methoxy-1-methylidene-4-methylsulfonylcyclohexane (PubChem CID 123382169) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane.

Molecular Properties

Compound Name2-methoxy-1-methylidene-4-methylsulfonylcyclohexane
PubChem CID123382169
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-methoxy-1-methylidene-4-methylsulfonylcyclohexane
SMILESC=C1CCC(S(C)(=O)=O)CC1OC
InChIInChI=1S/C9H16O3S/c1-7-4-5-8(13(3,10)11)6-9(7)12-2/h8-9H,1,4-6H2,2-3H3
InChIKeyXTSMIYOMUGVCIH-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.15
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

2-Methoxy-1-methylidene-4-methylsulfanylcyclohexane
CID 90733120
1-Methylidene-4-(2-methylsulfonylethoxy)cyclohexane
CID 91288542
1-Butoxy-4-methylidene-2-methylsulfonylcyclohexane
CID 91313885
1-Methylidene-4-(2-methylsulfinylethoxy)cyclohexane
CID 91578092
4-Ethylsulfonyl-2-methoxy-1-methylidenecyclohexane
CID 123142351
2-Methoxy-1-methylidene-4-propan-2-ylsulfonylcyclohexane
CID 123432423

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane?
The IUPAC name of 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane (CID 123382169) is 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane.
What is the SMILES notation for 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane?
The canonical SMILES for 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane is C=C1CCC(S(C)(=O)=O)CC1OC.
What is the InChIKey of 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane?
The InChIKey is XTSMIYOMUGVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7-4-5-8(13(3,10)11)6-9(7)12-2/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane?
2-methoxy-1-methylidene-4-methylsulfonylcyclohexane has a molecular weight of 204.29 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methylidene-4-methylsulfonylcyclohexane is sourced from PubChem (CID 123382169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).