8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid

C13H10O4S3 — CID 18388308

IUPAC8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid
SMILESCSc1sc(C(=O)O)c2c1-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C13H10O4S3/c1-18-13-8-6(10(20-13)12(16)17)3-2-5-4-7(11(14)15)19-9(5)8/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyLFXIUJVEQRRYSU-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.69
Rot. Bonds3

About 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid

8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid (PubChem CID 18388308) has the molecular formula C13H10O4S3 and a molecular weight of 326.42 g/mol. Its IUPAC name is 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid.

Molecular Properties

Compound Name8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid
PubChem CID18388308
Molecular FormulaC13H10O4S3
Molecular Weight326.42 g/mol
Exact Mass325.97
IUPAC Name8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid
SMILESCSc1sc(C(=O)O)c2c1-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C13H10O4S3/c1-18-13-8-6(10(20-13)12(16)17)3-2-5-4-7(11(14)15)19-9(5)8/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyLFXIUJVEQRRYSU-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid?
The IUPAC name of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid (CID 18388308) is 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid.
What is the SMILES notation for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid?
The canonical SMILES for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid is CSc1sc(C(=O)O)c2c1-c1sc(C(=O)O)cc1CC2.
What is the InChIKey of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid?
The InChIKey is LFXIUJVEQRRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S3/c1-18-13-8-6(10(20-13)12(16)17)3-2-5-4-7(11(14)15)19-9(5)8/h4H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid?
8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1]benzothiole-2,6-dicarboxylic acid is sourced from PubChem (CID 18388308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).