6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C13H8Cl2O2S — CID 127027998

IUPAC6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1CC2
InChIInChI=1S/C13H8Cl2O2S/c14-7-4-9-8(10(15)5-7)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17)
InChIKeySVCICODJJXVTIW-UHFFFAOYSA-N
MW299.18 g/mol
LogP4.52
Rot. Bonds1

About 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127027998) has the molecular formula C13H8Cl2O2S and a molecular weight of 299.18 g/mol. Its IUPAC name is 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127027998
Molecular FormulaC13H8Cl2O2S
Molecular Weight299.18 g/mol
Exact Mass297.96
IUPAC Name6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1CC2
InChIInChI=1S/C13H8Cl2O2S/c14-7-4-9-8(10(15)5-7)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17)
InChIKeySVCICODJJXVTIW-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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127027998) is 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cc(Cl)cc(Cl)c1CC2.
What is the InChIKey of 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is SVCICODJJXVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2S/c14-7-4-9-8(10(15)5-7)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17).
What are the key properties of 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6,8-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 6,8-dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127027998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).