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

C9H5BrO2S2 — CID 130901132

IUPAC5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(S)sc2ccc(Br)cc12
InChIInChI=1S/C9H5BrO2S2/c10-4-1-2-6-5(3-4)7(8(11)12)9(13)14-6/h1-3,13H,(H,11,12)
InChIKeyZRRUZJOPRAEDGM-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.65
Rot. Bonds1

About 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid

5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid (PubChem CID 130901132) has the molecular formula C9H5BrO2S2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
PubChem CID130901132
Molecular FormulaC9H5BrO2S2
Molecular Weight289.18 g/mol
Exact Mass287.89
IUPAC Name5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(S)sc2ccc(Br)cc12
InChIInChI=1S/C9H5BrO2S2/c10-4-1-2-6-5(3-4)7(8(11)12)9(13)14-6/h1-3,13H,(H,11,12)
InChIKeyZRRUZJOPRAEDGM-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'}

Analyze 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic 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

5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
2,6-dibromoanthracene-9,10-dicarboxylic acid
CID 141473473
5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 71417901
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004069
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
5-bromo-1-benzothiophene-3-carboxylic acid;6-bromo-1-benzothiophene-3-carboxylic acid
CID 67631930
4-bromo-2,6-bis(sulfanyl)benzoic acid
CID 151143453
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
5-bromo-2-fluoro-1-benzothiophen-3-ol
CID 130854964

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid (CID 130901132) is 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(S)sc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZRRUZJOPRAEDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S2/c10-4-1-2-6-5(3-4)7(8(11)12)9(13)14-6/h1-3,13H,(H,11,12).
What are the key properties of 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid?
5-bromo-2-sulfanyl-1-benzothiophene-3-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 5-bromo-2-sulfanyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130901132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).