1-methylidene-4-(methylsulfinylmethoxy)cyclohexane

C9H16O2S — CID 90692399

IUPAC1-methylidene-4-(methylsulfinylmethoxy)cyclohexane
SMILESC=C1CCC(OCS(C)=O)CC1
InChIInChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)11-7-12(2)10/h9H,1,3-7H2,2H3
InChIKeyWIRVOEDZUXALAI-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.84
Rot. Bonds3

About 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane

1-methylidene-4-(methylsulfinylmethoxy)cyclohexane (PubChem CID 90692399) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(methylsulfinylmethoxy)cyclohexane
PubChem CID90692399
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-methylidene-4-(methylsulfinylmethoxy)cyclohexane
SMILESC=C1CCC(OCS(C)=O)CC1
InChIInChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)11-7-12(2)10/h9H,1,3-7H2,2H3
InChIKeyWIRVOEDZUXALAI-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methylidene-4-(methylsulfonylmethoxy)cyclohexane
CID 90932789
1-Methylidene-4-(methylsulfanylmethoxy)cyclohexane
CID 91102634
1-Methylidene-4-(2-methylsulfonylethoxy)cyclohexane
CID 91288542
(4-Methylidenecyclohexyl) methanesulfonate
CID 91440659
1-Methylidene-4-(2-methylsulfinylethoxy)cyclohexane
CID 91578092

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane?
The IUPAC name of 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane (CID 90692399) is 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane?
The canonical SMILES for 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane is C=C1CCC(OCS(C)=O)CC1.
What is the InChIKey of 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane?
The InChIKey is WIRVOEDZUXALAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8-3-5-9(6-4-8)11-7-12(2)10/h9H,1,3-7H2,2H3.
What are the key properties of 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane?
1-methylidene-4-(methylsulfinylmethoxy)cyclohexane has a molecular weight of 188.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(methylsulfinylmethoxy)cyclohexane is sourced from PubChem (CID 90692399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).