2-(trifluoromethyl)benzenethiol

C7H5F3S — CID 2777889

IUPAC2-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccccc1S
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKeyXVGQHRKNXSUPEF-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.99
Rot. Bonds

About 2-(trifluoromethyl)benzenethiol

2-(trifluoromethyl)benzenethiol (PubChem CID 2777889) has the molecular formula C7H5F3S and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-(trifluoromethyl)benzenethiol
PubChem CID2777889
Molecular FormulaC7H5F3S
Molecular Weight178.18 g/mol
Exact Mass178.01
IUPAC Name2-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccccc1S
InChIInChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKeyXVGQHRKNXSUPEF-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(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

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-(trifluoromethyl)benzenethiol (CID 2777889) is 2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccccc1S.
What is the InChIKey of 2-(trifluoromethyl)benzenethiol?
The InChIKey is XVGQHRKNXSUPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H.
What are the key properties of 2-(trifluoromethyl)benzenethiol?
2-(trifluoromethyl)benzenethiol has a molecular weight of 178.18 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 2777889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).