5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid

C10H8O2S2 — CID 131122815

IUPAC5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESCc1cc2ccsc2c(C(=O)O)c1S
InChIInChI=1S/C10H8O2S2/c1-5-4-6-2-3-14-9(6)7(8(5)13)10(11)12/h2-4,13H,1H3,(H,11,12)
InChIKeyRJSZKKINCJCDAU-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.20
Rot. Bonds1

About 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid

5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid (PubChem CID 131122815) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
PubChem CID131122815
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
SMILESCc1cc2ccsc2c(C(=O)O)c1S
InChIInChI=1S/C10H8O2S2/c1-5-4-6-2-3-14-9(6)7(8(5)13)10(11)12/h2-4,13H,1H3,(H,11,12)
InChIKeyRJSZKKINCJCDAU-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid (CID 131122815) is 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid is Cc1cc2ccsc2c(C(=O)O)c1S.
What is the InChIKey of 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid?
The InChIKey is RJSZKKINCJCDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-5-4-6-2-3-14-9(6)7(8(5)13)10(11)12/h2-4,13H,1H3,(H,11,12).
What are the key properties of 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid?
5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid has a molecular weight of 224.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 131122815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).