3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid

C10H8BrFO2S — CID 80556427

IUPAC3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
SMILESC=C(Br)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H8BrFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyYCGVWLXYTCGINN-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.52
Rot. Bonds4

About 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid

3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid (PubChem CID 80556427) has the molecular formula C10H8BrFO2S and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
PubChem CID80556427
Molecular FormulaC10H8BrFO2S
Molecular Weight291.14 g/mol
Exact Mass289.94
IUPAC Name3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
SMILESC=C(Br)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H8BrFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14)
InChIKeyYCGVWLXYTCGINN-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic 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-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid (CID 80556427) is 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid is C=C(Br)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid?
The InChIKey is YCGVWLXYTCGINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2S/c1-6(11)5-15-9-4-7(10(13)14)2-3-8(9)12/h2-4H,1,5H2,(H,13,14).
What are the key properties of 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid?
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid has a molecular weight of 291.14 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid is sourced from PubChem (CID 80556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).