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

C14H11FO2S — CID 127028001

IUPAC6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(F)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H11FO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyYMYSKGMSVGWTPD-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.66
Rot. Bonds1

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

6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127028001) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127028001
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(F)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H11FO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyYMYSKGMSVGWTPD-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127028001) is 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1cc(F)c2c(c1)-c1sc(C(=O)O)cc1CC2.
What is the InChIKey of 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is YMYSKGMSVGWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).