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

C9H13F3OS — CID 143071783

IUPAC4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
SMILESCC1(C)CC=C(OSC(F)(F)F)CC1
InChIInChI=1S/C9H13F3OS/c1-8(2)5-3-7(4-6-8)13-14-9(10,11)12/h3H,4-6H2,1-2H3
InChIKeyBQTWZHFBUCLZOY-UHFFFAOYSA-N
MW226.26 g/mol
LogP4.26
Rot. Bonds2

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

4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene (PubChem CID 143071783) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene.

Molecular Properties

Compound Name4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
PubChem CID143071783
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene
SMILESCC1(C)CC=C(OSC(F)(F)F)CC1
InChIInChI=1S/C9H13F3OS/c1-8(2)5-3-7(4-6-8)13-14-9(10,11)12/h3H,4-6H2,1-2H3
InChIKeyBQTWZHFBUCLZOY-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The IUPAC name of 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene (CID 143071783) is 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene.
What is the SMILES notation for 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The canonical SMILES for 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene is CC1(C)CC=C(OSC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
The InChIKey is BQTWZHFBUCLZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-8(2)5-3-7(4-6-8)13-14-9(10,11)12/h3H,4-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene?
4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene has a molecular weight of 226.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(trifluoromethylsulfanyloxy)cyclohexene is sourced from PubChem (CID 143071783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).