2,6-difluoro-3-(trifluoromethoxy)benzenethiol

C7H3F5OS — CID 152502818

IUPAC2,6-difluoro-3-(trifluoromethoxy)benzenethiol
SMILESFc1ccc(OC(F)(F)F)c(F)c1S
InChIInChI=1S/C7H3F5OS/c8-3-1-2-4(5(9)6(3)14)13-7(10,11)12/h1-2,14H
InChIKeyYDVHWFQGKPXBDF-UHFFFAOYSA-N
MW230.16 g/mol
LogP3.15
Rot. Bonds1

About 2,6-difluoro-3-(trifluoromethoxy)benzenethiol

2,6-difluoro-3-(trifluoromethoxy)benzenethiol (PubChem CID 152502818) has the molecular formula C7H3F5OS and a molecular weight of 230.16 g/mol. Its IUPAC name is 2,6-difluoro-3-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name2,6-difluoro-3-(trifluoromethoxy)benzenethiol
PubChem CID152502818
Molecular FormulaC7H3F5OS
Molecular Weight230.16 g/mol
Exact Mass229.98
IUPAC Name2,6-difluoro-3-(trifluoromethoxy)benzenethiol
SMILESFc1ccc(OC(F)(F)F)c(F)c1S
InChIInChI=1S/C7H3F5OS/c8-3-1-2-4(5(9)6(3)14)13-7(10,11)12/h1-2,14H
InChIKeyYDVHWFQGKPXBDF-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-3-(trifluoromethoxy)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 2,6-difluoro-3-(trifluoromethoxy)benzenethiol?
The IUPAC name of 2,6-difluoro-3-(trifluoromethoxy)benzenethiol (CID 152502818) is 2,6-difluoro-3-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 2,6-difluoro-3-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 2,6-difluoro-3-(trifluoromethoxy)benzenethiol is Fc1ccc(OC(F)(F)F)c(F)c1S.
What is the InChIKey of 2,6-difluoro-3-(trifluoromethoxy)benzenethiol?
The InChIKey is YDVHWFQGKPXBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5OS/c8-3-1-2-4(5(9)6(3)14)13-7(10,11)12/h1-2,14H.
What are the key properties of 2,6-difluoro-3-(trifluoromethoxy)benzenethiol?
2,6-difluoro-3-(trifluoromethoxy)benzenethiol has a molecular weight of 230.16 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 152502818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).