6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C13H8Cl2O2S — CID 127027999

IUPAC6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1CC2
InChIInChI=1S/C13H8Cl2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17)
InChIKeyYUQCZESEBJGXKU-UHFFFAOYSA-N
MW299.18 g/mol
LogP4.52
Rot. Bonds1

About 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127027999) has the molecular formula C13H8Cl2O2S and a molecular weight of 299.18 g/mol. Its IUPAC name is 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127027999
Molecular FormulaC13H8Cl2O2S
Molecular Weight299.18 g/mol
Exact Mass297.96
IUPAC Name6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1CC2
InChIInChI=1S/C13H8Cl2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17)
InChIKeyYUQCZESEBJGXKU-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic 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 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127027999) is 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1ccc(Cl)c(Cl)c1CC2.
What is the InChIKey of 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is YUQCZESEBJGXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17).
What are the key properties of 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 299.18 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127027999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).