7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid

C9H6O3S2 — CID 130821499

IUPAC7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(O)c2sc(S)cc2c1
InChIInChI=1S/C9H6O3S2/c10-6-2-5(9(11)12)1-4-3-7(13)14-8(4)6/h1-3,10,13H,(H,11,12)
InChIKeyBBOOGKONZCGESA-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.59
Rot. Bonds1

About 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid

7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid (PubChem CID 130821499) has the molecular formula C9H6O3S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid
PubChem CID130821499
Molecular FormulaC9H6O3S2
Molecular Weight226.28 g/mol
Exact Mass225.98
IUPAC Name7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(O)c2sc(S)cc2c1
InChIInChI=1S/C9H6O3S2/c10-6-2-5(9(11)12)1-4-3-7(13)14-8(4)6/h1-3,10,13H,(H,11,12)
InChIKeyBBOOGKONZCGESA-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-(hydroxymethyl)-2-sulfanyl-1-benzothiophen-7-ol
CID 130826901
3,4,5-trihydroxybenzoic acid
CID 370
2-bromo-7-fluoro-1-benzothiophene-5-carboxylic acid
CID 130883187
2-bromo-7-iodo-1-benzothiophene-5-carboxylic acid
CID 130792421
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
6-chloro-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130855169
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid (CID 130821499) is 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid is O=C(O)c1cc(O)c2sc(S)cc2c1.
What is the InChIKey of 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is BBOOGKONZCGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S2/c10-6-2-5(9(11)12)1-4-3-7(13)14-8(4)6/h1-3,10,13H,(H,11,12).
What are the key properties of 7-hydroxy-2-sulfanyl-1-benzothiophene-5-carboxylic acid?
7-hydroxy-2-sulfanyl-1-benzothiophene-5-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-2-sulfanyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 130821499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).