3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol

C9H8BrFS — CID 169456209

IUPAC3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1ccc(C=CCS)c(Br)c1
InChIInChI=1S/C9H8BrFS/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-4,6,12H,5H2
InChIKeyWKUDDAMWVDMZLT-UHFFFAOYSA-N
MW247.13 g/mol
LogP3.53
Rot. Bonds2

About 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol

3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol (PubChem CID 169456209) has the molecular formula C9H8BrFS and a molecular weight of 247.13 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
PubChem CID169456209
Molecular FormulaC9H8BrFS
Molecular Weight247.13 g/mol
Exact Mass245.95
IUPAC Name3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1ccc(C=CCS)c(Br)c1
InChIInChI=1S/C9H8BrFS/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-4,6,12H,5H2
InChIKeyWKUDDAMWVDMZLT-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol 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-(2-bromo-4-fluorophenyl)but-3-enenitrile
CID 170800735
5-fluoro-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455019
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
CID 169456240
2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
CID 169084870
[4-fluoro-2-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455018
[3-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455042
5-fluoro-2-(4-sulfanylbut-1-enyl)phenol
CID 170477900
3-(4-bromo-2-ethylphenyl)prop-2-ene-1-thiol
CID 169456247
4-[(2-bromo-4-fluorophenyl)methylidene]piperidine
CID 79880609
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
CID 169456341

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol (CID 169456209) is 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol is Fc1ccc(C=CCS)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol?
The InChIKey is WKUDDAMWVDMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFS/c10-9-6-8(11)4-3-7(9)2-1-5-12/h1-4,6,12H,5H2.
What are the key properties of 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol?
3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol has a molecular weight of 247.13 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).