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

C14H12O3S — CID 3691174

IUPAC7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyQMMBYYCLUIZAIF-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.22
Rot. Bonds2

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

7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 3691174) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID3691174
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyQMMBYYCLUIZAIF-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 3691174) is 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is QMMBYYCLUIZAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16).
What are the key properties of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 3691174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).