3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid

C16H12BrFO2S — CID 76996258

IUPAC3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H12BrFO2S/c17-13-2-1-3-14(9-13)21-10-12-6-4-11(8-15(12)18)5-7-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyGGSYMAVFBMHZJH-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.98
Rot. Bonds5

About 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid

3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76996258) has the molecular formula C16H12BrFO2S and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76996258
Molecular FormulaC16H12BrFO2S
Molecular Weight367.24 g/mol
Exact Mass365.97
IUPAC Name3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H12BrFO2S/c17-13-2-1-3-14(9-13)21-10-12-6-4-11(8-15(12)18)5-7-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyGGSYMAVFBMHZJH-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid 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

3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908861
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
1-bromo-3-hydroxysulfanylbenzene
CID 142318531
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid (CID 76996258) is 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is GGSYMAVFBMHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2S/c17-13-2-1-3-14(9-13)21-10-12-6-4-11(8-15(12)18)5-7-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 367.24 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76996258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).