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

C9H6O3S2 — CID 131080794

IUPAC4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(S)ccc(O)c12
InChIInChI=1S/C9H6O3S2/c10-5-1-2-6(13)8-7(5)4(3-14-8)9(11)12/h1-3,10,13H,(H,11,12)
InChIKeyJAZCYRDDTZQZGS-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.59
Rot. Bonds1

About 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid

4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid (PubChem CID 131080794) has the molecular formula C9H6O3S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
PubChem CID131080794
Molecular FormulaC9H6O3S2
Molecular Weight226.28 g/mol
Exact Mass225.98
IUPAC Name4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2c(S)ccc(O)c12
InChIInChI=1S/C9H6O3S2/c10-5-1-2-6(13)8-7(5)4(3-14-8)9(11)12/h1-3,10,13H,(H,11,12)
InChIKeyJAZCYRDDTZQZGS-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

3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130944004
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362
5-amino-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130788650
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130942135
5-hydroxy-2-sulfanylbenzoic acid
CID 22056787
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
4-ethyl-3-sulfanyl-1-benzothiophen-7-ol
CID 131123131
3,4-dibromo-1-benzothiophene-7-carboxylic acid
CID 131196733
2-chloro-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130970849

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid (CID 131080794) is 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2c(S)ccc(O)c12.
What is the InChIKey of 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is JAZCYRDDTZQZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S2/c10-5-1-2-6(13)8-7(5)4(3-14-8)9(11)12/h1-3,10,13H,(H,11,12).
What are the key properties of 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid?
4-hydroxy-7-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 4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 131080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).