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

C13H10O2S — CID 695450

IUPAC4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKeyIGBRCZHGFVMFCR-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.21
Rot. Bonds1

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

4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 695450) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID695450
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKeyIGBRCZHGFVMFCR-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 695450) is 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is IGBRCZHGFVMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 695450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).