[4-bromo-3-(trifluoromethyl)phenyl]methanethiol

C8H6BrF3S — CID 59243956

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]methanethiol
SMILESFC(F)(F)c1cc(CS)ccc1Br
InChIInChI=1S/C8H6BrF3S/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
InChIKeyPOSPDQGQJUWWJV-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.90
Rot. Bonds1

About [4-bromo-3-(trifluoromethyl)phenyl]methanethiol

[4-bromo-3-(trifluoromethyl)phenyl]methanethiol (PubChem CID 59243956) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]methanethiol
PubChem CID59243956
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]methanethiol
SMILESFC(F)(F)c1cc(CS)ccc1Br
InChIInChI=1S/C8H6BrF3S/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2
InChIKeyPOSPDQGQJUWWJV-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-bromo-3-(trifluoromethyl)phenyl]methanethiol 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 [4-bromo-3-(trifluoromethyl)phenyl]methanethiol?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]methanethiol (CID 59243956) is [4-bromo-3-(trifluoromethyl)phenyl]methanethiol.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]methanethiol?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]methanethiol is FC(F)(F)c1cc(CS)ccc1Br.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]methanethiol?
The InChIKey is POSPDQGQJUWWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]methanethiol?
[4-bromo-3-(trifluoromethyl)phenyl]methanethiol has a molecular weight of 271.10 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]methanethiol is sourced from PubChem (CID 59243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).