3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid

C9H5BrO2S2 — CID 131096718

IUPAC3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(S)c2c1Br
InChIInChI=1S/C9H5BrO2S2/c10-7-6-4(13)2-1-3-5(6)14-8(7)9(11)12/h1-3,13H,(H,11,12)
InChIKeyZIBPVNILIDDIGS-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.65
Rot. Bonds1

About 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid

3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid (PubChem CID 131096718) has the molecular formula C9H5BrO2S2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
PubChem CID131096718
Molecular FormulaC9H5BrO2S2
Molecular Weight289.18 g/mol
Exact Mass287.89
IUPAC Name3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(S)c2c1Br
InChIInChI=1S/C9H5BrO2S2/c10-7-6-4(13)2-1-3-5(6)14-8(7)9(11)12/h1-3,13H,(H,11,12)
InChIKeyZIBPVNILIDDIGS-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-1-benzothiophene-4-thiol
CID 131059981
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
CID 84791715
4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
CID 91882104
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid
CID 90457738
2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130821354
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
CID 130805162
methyl 4-bromo-3-hydroxy-1-benzothiophene-2-carboxylate
CID 137345923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid (CID 131096718) is 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(S)c2c1Br.
What is the InChIKey of 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZIBPVNILIDDIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S2/c10-7-6-4(13)2-1-3-5(6)14-8(7)9(11)12/h1-3,13H,(H,11,12).
What are the key properties of 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid?
3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 289.18 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 131096718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).