1-[4-(trifluoromethyl)phenyl]thiolan-1-ium

C11H12F3S+ — CID 134860256

IUPAC1-[4-(trifluoromethyl)phenyl]thiolan-1-ium
SMILESFC(F)(F)c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C11H12F3S/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2/q+1
InChIKeyUJEBBFWQUYMBIE-UHFFFAOYSA-N
MW233.28 g/mol
LogP3.48
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium

1-[4-(trifluoromethyl)phenyl]thiolan-1-ium (PubChem CID 134860256) has the molecular formula C11H12F3S+ and a molecular weight of 233.28 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]thiolan-1-ium
PubChem CID134860256
Molecular FormulaC11H12F3S+
Molecular Weight233.28 g/mol
Exact Mass233.06
IUPAC Name1-[4-(trifluoromethyl)phenyl]thiolan-1-ium
SMILESFC(F)(F)c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C11H12F3S/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2/q+1
InChIKeyUJEBBFWQUYMBIE-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzyl phenyl sulfide
CID 13255
Mecaptid
CID 168679
4-(Ethylthio)toluene
CID 136431
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
4-(Trifluoromethylthio)toluene
CID 2777908
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
CID 2743786
2,3-Dihydrobenzo(b)thiophene
CID 78319
p-Tolyl ethyl sulfoxide
CID 138738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium (CID 134860256) is 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium is FC(F)(F)c1ccc([S+]2CCCC2)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium?
The InChIKey is UJEBBFWQUYMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3S/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2/q+1.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium?
1-[4-(trifluoromethyl)phenyl]thiolan-1-ium has a molecular weight of 233.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]thiolan-1-ium is sourced from PubChem (CID 134860256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).