4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol

C13H9BrF4OS2 — CID 70285040

IUPAC4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol
SMILESFC(F)(F)Oc1cc(Br)ccc1S.Fc1ccc(S)cc1
InChIInChI=1S/C7H4BrF3OS.C6H5FS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11;7-5-1-3-6(8)4-2-5/h1-3,13H;1-4,8H
InChIKeyOFKPQBCLZGTLBY-UHFFFAOYSA-N
MW401.24 g/mol
LogP5.75
Rot. Bonds1

About 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol

4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol (PubChem CID 70285040) has the molecular formula C13H9BrF4OS2 and a molecular weight of 401.24 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol
PubChem CID70285040
Molecular FormulaC13H9BrF4OS2
Molecular Weight401.24 g/mol
Exact Mass399.92
IUPAC Name4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol
SMILESFC(F)(F)Oc1cc(Br)ccc1S.Fc1ccc(S)cc1
InChIInChI=1S/C7H4BrF3OS.C6H5FS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11;7-5-1-3-6(8)4-2-5/h1-3,13H;1-4,8H
InChIKeyOFKPQBCLZGTLBY-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.24
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol 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-Bromo-2-(trifluoromethoxy)thiophenol
CID 2736425
4-Bromo-2-(trifluoromethoxy)benzenesulfonyl fluoride
CID 99939021
7-Bromo-1,2,3,4-tetrafluorophenoxathiine
CID 102111148
4-Bromo-2-(trifluoromethoxy)thioanisole
CID 18711473
4-Bromo-2-(difluoromethoxy)thioanisole
CID 18711474
4-Bromo-1-propan-2-ylsulfanyl-2-(trifluoromethoxy)benzene
CID 58730462
4-Bromo-2-(trifluoromethoxy)benzenesulfinate
CID 67058757
4-Bromo-1-(3-fluorophenyl)sulfanyl-2-methoxybenzene
CID 69009366
4-Bromo-2-trifluoromethoxy-1-trifluoromethylthiobenzene
CID 71378635
1-Bromo-4-(2-(trifluoromethoxy)phenylsulfanyl)benzene
CID 86694934
1-Bromo-4-(4-(trifluoromethoxy)phenylsulfanyl)benzene
CID 86694935
4-Bromo-2-(difluoromethoxy)benzenesulfonyl chloride
CID 89602089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol?
The IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol (CID 70285040) is 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol.
What is the SMILES notation for 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol?
The canonical SMILES for 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol is FC(F)(F)Oc1cc(Br)ccc1S.Fc1ccc(S)cc1.
What is the InChIKey of 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol?
The InChIKey is OFKPQBCLZGTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3OS.C6H5FS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11;7-5-1-3-6(8)4-2-5/h1-3,13H;1-4,8H.
What are the key properties of 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol?
4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol has a molecular weight of 401.24 g/mol, XLogP of 5.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethoxy)benzenethiol;4-fluorobenzenethiol is sourced from PubChem (CID 70285040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).