6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid

C10H8O2S2 — CID 130942135

IUPAC6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(S)c2c(C(=O)O)csc2c1
InChIInChI=1S/C10H8O2S2/c1-5-2-7(13)9-6(10(11)12)4-14-8(9)3-5/h2-4,13H,1H3,(H,11,12)
InChIKeyTZHCNVUMRRYMMN-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.20
Rot. Bonds1

About 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid

6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid (PubChem CID 130942135) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid
PubChem CID130942135
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(S)c2c(C(=O)O)csc2c1
InChIInChI=1S/C10H8O2S2/c1-5-2-7(13)9-6(10(11)12)4-14-8(9)3-5/h2-4,13H,1H3,(H,11,12)
InChIKeyTZHCNVUMRRYMMN-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 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid (CID 130942135) is 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid is Cc1cc(S)c2c(C(=O)O)csc2c1.
What is the InChIKey of 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is TZHCNVUMRRYMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-5-2-7(13)9-6(10(11)12)4-14-8(9)3-5/h2-4,13H,1H3,(H,11,12).
What are the key properties of 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid?
6-methyl-4-sulfanyl-1-benzothiophene-3-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 6-methyl-4-sulfanyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130942135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).