7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid

C9H6O3S2 — CID 130944004

IUPAC7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(O)cc(S)cc12
InChIInChI=1S/C9H6O3S2/c10-7-2-4(13)1-5-6(9(11)12)3-14-8(5)7/h1-3,10,13H,(H,11,12)
InChIKeyYYRJUKXGUAWEMR-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.59
Rot. Bonds1

About 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid

7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid (PubChem CID 130944004) has the molecular formula C9H6O3S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
PubChem CID130944004
Molecular FormulaC9H6O3S2
Molecular Weight226.28 g/mol
Exact Mass225.98
IUPAC Name7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(O)cc(S)cc12
InChIInChI=1S/C9H6O3S2/c10-7-2-4(13)1-5-6(9(11)12)3-14-8(5)7/h1-3,10,13H,(H,11,12)
InChIKeyYYRJUKXGUAWEMR-UHFFFAOYSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130788650
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
6-(4-hydroxyphenyl)-1-benzothiophene-3-carboxylic acid
CID 90996091
6,7-diamino-1-benzothiophene-3-carboxylic acid
CID 131091449
7-methyl-1-benzothiophene-3-carboxylic acid
CID 83818151
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
acetic acid;benzene-1,3,5-trithiol
CID 174608494
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
5-(hydroxymethyl)thieno[2,3-b]thiophene-3-carboxylic acid
CID 133055634
3,4-dibromo-1-benzothiophene-7-carboxylic acid
CID 131196733

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid (CID 130944004) is 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2c(O)cc(S)cc12.
What is the InChIKey of 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is YYRJUKXGUAWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S2/c10-7-2-4(13)1-5-6(9(11)12)3-14-8(5)7/h1-3,10,13H,(H,11,12).
What are the key properties of 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid?
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).