4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane

C9H13F3O2S — CID 91379442

IUPAC4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(S(C)=O)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3O2S/c1-6-3-4-8(15(2)13)7(5-6)14-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeySAJGJNZXDDSEML-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.38
Rot. Bonds2

About 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane

4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane (PubChem CID 91379442) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane
PubChem CID91379442
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(S(C)=O)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3O2S/c1-6-3-4-8(15(2)13)7(5-6)14-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeySAJGJNZXDDSEML-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.38
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

4-Methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane
CID 90934931
4-Methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane
CID 91018263
4-Methylidene-2-methylsulfonyl-1-(trifluoromethoxy)cyclohexane
CID 91025853

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane?
The IUPAC name of 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane (CID 91379442) is 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane is C=C1CCC(S(C)=O)C(OC(F)(F)F)C1.
What is the InChIKey of 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane?
The InChIKey is SAJGJNZXDDSEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c1-6-3-4-8(15(2)13)7(5-6)14-9(10,11)12/h7-8H,1,3-5H2,2H3.
What are the key properties of 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane?
4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane has a molecular weight of 242.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 91379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).