5-bromo-2-(trifluoromethyl)benzenethiol

C7H4BrF3S — CID 86276493

IUPAC5-bromo-2-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(Br)cc1S
InChIInChI=1S/C7H4BrF3S/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3,12H
InChIKeyPFRQIJQMWFOBTR-UHFFFAOYSA-N
MW257.07 g/mol
LogP3.76
Rot. Bonds

About 5-bromo-2-(trifluoromethyl)benzenethiol

5-bromo-2-(trifluoromethyl)benzenethiol (PubChem CID 86276493) has the molecular formula C7H4BrF3S and a molecular weight of 257.07 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)benzenethiol
PubChem CID86276493
Molecular FormulaC7H4BrF3S
Molecular Weight257.07 g/mol
Exact Mass255.92
IUPAC Name5-bromo-2-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(Br)cc1S
InChIInChI=1S/C7H4BrF3S/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3,12H
InChIKeyPFRQIJQMWFOBTR-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)benzenethiol?
The IUPAC name of 5-bromo-2-(trifluoromethyl)benzenethiol (CID 86276493) is 5-bromo-2-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)benzenethiol?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccc(Br)cc1S.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)benzenethiol?
The InChIKey is PFRQIJQMWFOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3S/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3,12H.
What are the key properties of 5-bromo-2-(trifluoromethyl)benzenethiol?
5-bromo-2-(trifluoromethyl)benzenethiol has a molecular weight of 257.07 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 86276493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).