6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C15H11NO2S — CID 127027997

IUPAC6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C15H11NO2S/c1-8-2-4-11-10(12(8)7-16)5-3-9-6-13(15(17)18)19-14(9)11/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyNSNZCQWWDIHKIW-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.39
Rot. Bonds1

About 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127027997) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127027997
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C15H11NO2S/c1-8-2-4-11-10(12(8)7-16)5-3-9-6-13(15(17)18)19-14(9)11/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyNSNZCQWWDIHKIW-UHFFFAOYSA-N
XLogP3.39
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127027997) is 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is NSNZCQWWDIHKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-8-2-4-11-10(12(8)7-16)5-3-9-6-13(15(17)18)19-14(9)11/h2,4,6H,3,5H2,1H3,(H,17,18).
What are the key properties of 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127027997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).