1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene

C9H9F3S — CID 102237163

IUPAC1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene
SMILESFC(F)(F)SC#CC1=CCCCC1
InChIInChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyHBYBPHCVVKEYNN-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.70
Rot. Bonds

About 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene

1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene (PubChem CID 102237163) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene
PubChem CID102237163
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene
SMILESFC(F)(F)SC#CC1=CCCCC1
InChIInChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
InChIKeyHBYBPHCVVKEYNN-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene (CID 102237163) is 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene is FC(F)(F)SC#CC1=CCCCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene?
The InChIKey is HBYBPHCVVKEYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene?
1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene has a molecular weight of 206.23 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethynyl]cyclohexene is sourced from PubChem (CID 102237163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).