5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid

C10H8O4S — CID 70684936

IUPAC5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2cc(O)c(O)cc12
InChIInChI=1S/C10H8O4S/c1-4-5-2-6(11)7(12)3-8(5)15-9(4)10(13)14/h2-3,11-12H,1H3,(H,13,14)
InChIKeyVLRACFLLFIANHE-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.32
Rot. Bonds1

About 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid

5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 70684936) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID70684936
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2cc(O)c(O)cc12
InChIInChI=1S/C10H8O4S/c1-4-5-2-6(11)7(12)3-8(5)15-9(4)10(13)14/h2-3,11-12H,1H3,(H,13,14)
InChIKeyVLRACFLLFIANHE-UHFFFAOYSA-N
XLogP2.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid (CID 70684936) is 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2cc(O)c(O)cc12.
What is the InChIKey of 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is VLRACFLLFIANHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-4-5-2-6(11)7(12)3-8(5)15-9(4)10(13)14/h2-3,11-12H,1H3,(H,13,14).
What are the key properties of 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid?
5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 70684936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).