4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene

C9H13F3O2S — CID 143370141

IUPAC4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene
SMILESCC1(C)CC=C(OSOC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-8(2)5-3-7(4-6-8)13-15-14-9(10,11)12/h3H,4-6H2,1-2H3
InChIKeyACDTVTWAHZYYLZ-UHFFFAOYSA-N
MW242.26 g/mol
LogP4.20
Rot. Bonds3

About 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene

4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene (PubChem CID 143370141) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene.

Molecular Properties

Compound Name4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene
PubChem CID143370141
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene
SMILESCC1(C)CC=C(OSOC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-8(2)5-3-7(4-6-8)13-15-14-9(10,11)12/h3H,4-6H2,1-2H3
InChIKeyACDTVTWAHZYYLZ-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene?
The IUPAC name of 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene (CID 143370141) is 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene.
What is the SMILES notation for 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene?
The canonical SMILES for 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene is CC1(C)CC=C(OSOC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene?
The InChIKey is ACDTVTWAHZYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c1-8(2)5-3-7(4-6-8)13-15-14-9(10,11)12/h3H,4-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene?
4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene has a molecular weight of 242.26 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(trifluoromethoxysulfanyloxy)cyclohexene is sourced from PubChem (CID 143370141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).