1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene

C13H17F3S — CID 167148447

IUPAC1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
SMILESFC(F)(F)C1C=C(SC2CC=CCC2)CCC1
InChIInChI=1S/C13H17F3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-2,9-11H,3-8H2
InChIKeyKIFQZJWUWGAUQP-UHFFFAOYSA-N
MW262.34 g/mol
LogP5.07
Rot. Bonds2

About 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene

1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene (PubChem CID 167148447) has the molecular formula C13H17F3S and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
PubChem CID167148447
Molecular FormulaC13H17F3S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
SMILESFC(F)(F)C1C=C(SC2CC=CCC2)CCC1
InChIInChI=1S/C13H17F3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-2,9-11H,3-8H2
InChIKeyKIFQZJWUWGAUQP-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene?
The IUPAC name of 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene (CID 167148447) is 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene?
The canonical SMILES for 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene is FC(F)(F)C1C=C(SC2CC=CCC2)CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene?
The InChIKey is KIFQZJWUWGAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3S/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-2,9-11H,3-8H2.
What are the key properties of 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene?
1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene has a molecular weight of 262.34 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 167148447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).