2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid

C12H9BrO3S — CID 114888767

IUPAC2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1SCc1ccco1
InChIInChI=1S/C12H9BrO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2,(H,14,15)
InChIKeyFWBVKCDLFGZBIB-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid

2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 114888767) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
PubChem CID114888767
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1SCc1ccco1
InChIInChI=1S/C12H9BrO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2,(H,14,15)
InChIKeyFWBVKCDLFGZBIB-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053250
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
2-[(2,3-dichlorophenyl)sulfanylmethyl]furan
CID 173213846
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
furan-2-ylmethylsulfanylformic acid
CID 87843424
3-fluoro-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 62648594
2-amino-6-bromobenzoic acid
CID 10560649
2-(furan-2-ylmethylsulfanyl)benzaldehyde
CID 63803722
1-[2-(furan-2-ylmethylsulfanyl)phenyl]ethanol
CID 63814324
1-[3-bromo-2-(furan-2-ylmethylsulfanyl)phenyl]-1-methylhydrazine
CID 144838750
1-[2-fluoro-6-(furan-2-ylmethylsulfanyl)phenyl]ethanol
CID 63814189

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid (CID 114888767) is 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1c(Br)cccc1SCc1ccco1.
What is the InChIKey of 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is FWBVKCDLFGZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1-6H,7H2,(H,14,15).
What are the key properties of 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid?
2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 313.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 114888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).