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

C14H8FNO2S — CID 127027996

IUPAC6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESN#Cc1c(F)ccc2c1CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H8FNO2S/c15-11-4-3-9-8(10(11)6-16)2-1-7-5-12(14(17)18)19-13(7)9/h3-5H,1-2H2,(H,17,18)
InChIKeyRVICQEAKHMLACM-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.22
Rot. Bonds1

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

6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127027996) has the molecular formula C14H8FNO2S and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127027996
Molecular FormulaC14H8FNO2S
Molecular Weight273.29 g/mol
Exact Mass273.03
IUPAC Name6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESN#Cc1c(F)ccc2c1CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H8FNO2S/c15-11-4-3-9-8(10(11)6-16)2-1-7-5-12(14(17)18)19-13(7)9/h3-5H,1-2H2,(H,17,18)
InChIKeyRVICQEAKHMLACM-UHFFFAOYSA-N
XLogP3.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559
3-(2-Naphthyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1y)
CID 118138035
6,7-Difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 71059328
6-Cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127025486
6-Fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127028001
6-Chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026378
6-Cyano-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127027997
6,9-Difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127029272
3-(1-Naphthyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1x)
CID 129012601
Naphtho[1,2-b]thiophene-2-carboxylic acid
CID 268537
Naphtho[2,1-b]thiophene-2-carboxylic acid
CID 13128315

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127027996) is 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is N#Cc1c(F)ccc2c1CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is RVICQEAKHMLACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2S/c15-11-4-3-9-8(10(11)6-16)2-1-7-5-12(14(17)18)19-13(7)9/h3-5H,1-2H2,(H,17,18).
What are the key properties of 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127027996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).