1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene

C12H15F3S — CID 89210277

IUPAC1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
SMILESC#CC1=CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C12H15F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h1,3,11H,4-9H2
InChIKeyFHOURYSIUAVRJS-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.03
Rot. Bonds4

About 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene

1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene (PubChem CID 89210277) has the molecular formula C12H15F3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene.

Molecular Properties

Compound Name1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
PubChem CID89210277
Molecular FormulaC12H15F3S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
SMILESC#CC1=CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C12H15F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h1,3,11H,4-9H2
InChIKeyFHOURYSIUAVRJS-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene?
The IUPAC name of 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene (CID 89210277) is 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene.
What is the SMILES notation for 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene?
The canonical SMILES for 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene is C#CC1=CCC(CSCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene?
The InChIKey is FHOURYSIUAVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h1,3,11H,4-9H2.
What are the key properties of 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene?
1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene has a molecular weight of 248.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene is sourced from PubChem (CID 89210277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).