4-phenyl-3-(trifluoromethyl)benzenethiol

C13H9F3S — CID 22057738

IUPAC4-phenyl-3-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)ccc1-c1ccccc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9/h1-8,17H
InChIKeyWKGYILNVRHNIFK-UHFFFAOYSA-N
MW254.28 g/mol
LogP4.66
Rot. Bonds1

About 4-phenyl-3-(trifluoromethyl)benzenethiol

4-phenyl-3-(trifluoromethyl)benzenethiol (PubChem CID 22057738) has the molecular formula C13H9F3S and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-phenyl-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-phenyl-3-(trifluoromethyl)benzenethiol
PubChem CID22057738
Molecular FormulaC13H9F3S
Molecular Weight254.28 g/mol
Exact Mass254.04
IUPAC Name4-phenyl-3-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)ccc1-c1ccccc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9/h1-8,17H
InChIKeyWKGYILNVRHNIFK-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-phenyl-3-(trifluoromethyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
4-[4-amino-5-phenyl-2-(trifluoromethyl)phenyl]-2-phenyl-5-(trifluoromethyl)aniline
CID 156690017
4-methyl-3-(trifluoromethyl)benzenethiol
CID 89041692
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
N'-hydroxy-4-phenyl-3-(trifluoromethyl)benzenecarboximidamide
CID 87478935
2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
CID 141101540
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
1-(1,1,2,2,2-pentafluoroethyl)-2-phenylbenzene
CID 139366997
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
4-methyl-2-phenyl-1-(trifluoromethyl)benzene
CID 46315075
4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 59863067

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 4-phenyl-3-(trifluoromethyl)benzenethiol (CID 22057738) is 4-phenyl-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 4-phenyl-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 4-phenyl-3-(trifluoromethyl)benzenethiol is FC(F)(F)c1cc(S)ccc1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(trifluoromethyl)benzenethiol?
The InChIKey is WKGYILNVRHNIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3S/c14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9/h1-8,17H.
What are the key properties of 4-phenyl-3-(trifluoromethyl)benzenethiol?
4-phenyl-3-(trifluoromethyl)benzenethiol has a molecular weight of 254.28 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 22057738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).