2,4-difluoro-3-(trifluoromethyl)benzenethiol

C7H3F5S — CID 56604720

IUPAC2,4-difluoro-3-(trifluoromethyl)benzenethiol
SMILESFc1ccc(S)c(F)c1C(F)(F)F
InChIInChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H
InChIKeyVZPOEMGLDJHIEX-UHFFFAOYSA-N
MW214.16 g/mol
LogP3.27
Rot. Bonds

About 2,4-difluoro-3-(trifluoromethyl)benzenethiol

2,4-difluoro-3-(trifluoromethyl)benzenethiol (PubChem CID 56604720) has the molecular formula C7H3F5S and a molecular weight of 214.16 g/mol. Its IUPAC name is 2,4-difluoro-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2,4-difluoro-3-(trifluoromethyl)benzenethiol
PubChem CID56604720
Molecular FormulaC7H3F5S
Molecular Weight214.16 g/mol
Exact Mass213.99
IUPAC Name2,4-difluoro-3-(trifluoromethyl)benzenethiol
SMILESFc1ccc(S)c(F)c1C(F)(F)F
InChIInChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H
InChIKeyVZPOEMGLDJHIEX-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 2,4-difluoro-3-(trifluoromethyl)benzenethiol (CID 56604720) is 2,4-difluoro-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2,4-difluoro-3-(trifluoromethyl)benzenethiol is Fc1ccc(S)c(F)c1C(F)(F)F.
What is the InChIKey of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
The InChIKey is VZPOEMGLDJHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5S/c8-3-1-2-4(13)6(9)5(3)7(10,11)12/h1-2,13H.
What are the key properties of 2,4-difluoro-3-(trifluoromethyl)benzenethiol?
2,4-difluoro-3-(trifluoromethyl)benzenethiol has a molecular weight of 214.16 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 56604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).