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

C9H13F3OS — CID 91018263

IUPAC4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(SC)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3OS/c1-6-3-4-8(14-2)7(5-6)13-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyCJBBWJWFXRMEDO-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.36
Rot. Bonds2

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

4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane (PubChem CID 91018263) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane
PubChem CID91018263
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(SC)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3OS/c1-6-3-4-8(14-2)7(5-6)13-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyCJBBWJWFXRMEDO-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane
CID 90934931
4-Methylidene-2-methylsulfonyl-1-(trifluoromethoxy)cyclohexane
CID 91025853
4-Methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane
CID 91379442
2-Methoxy-4-methylidene-1-methylsulfanylcyclohexane
CID 91385479

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane?
The IUPAC name of 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane (CID 91018263) is 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane is C=C1CCC(SC)C(OC(F)(F)F)C1.
What is the InChIKey of 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane?
The InChIKey is CJBBWJWFXRMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-6-3-4-8(14-2)7(5-6)13-9(10,11)12/h7-8H,1,3-5H2,2H3.
What are the key properties of 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane?
4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane has a molecular weight of 226.26 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 91018263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).