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

C14H9NO2S — CID 127025486

IUPAC6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESN#Cc1cccc2c1CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H9NO2S/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H,16,17)
InChIKeyBDLWMEDOSVLQIN-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.08
Rot. Bonds1

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

6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127025486) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127025486
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESN#Cc1cccc2c1CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H9NO2S/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H,16,17)
InChIKeyBDLWMEDOSVLQIN-UHFFFAOYSA-N
XLogP3.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127025486) is 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is N#Cc1cccc2c1CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is BDLWMEDOSVLQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c15-7-9-2-1-3-11-10(9)5-4-8-6-12(14(16)17)18-13(8)11/h1-3,6H,4-5H2,(H,16,17).
What are the key properties of 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127025486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).