6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C14H10F2O2S — CID 127029272

IUPAC6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(F)c2c(c1F)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H10F2O2S/c1-6-4-9(15)8-3-2-7-5-10(14(17)18)19-13(7)11(8)12(6)16/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyCMIADAYCWYPFKD-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.80
Rot. Bonds1

About 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127029272) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127029272
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(F)c2c(c1F)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H10F2O2S/c1-6-4-9(15)8-3-2-7-5-10(14(17)18)19-13(7)11(8)12(6)16/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyCMIADAYCWYPFKD-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127029272) is 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1cc(F)c2c(c1F)-c1sc(C(=O)O)cc1CC2.
What is the InChIKey of 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is CMIADAYCWYPFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c1-6-4-9(15)8-3-2-7-5-10(14(17)18)19-13(7)11(8)12(6)16/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127029272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).