2-cyano-6-fluoro-3-methylsulfanylbenzoic acid

C9H6FNO2S — CID 91881827

IUPAC2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1ccc(F)c(C(=O)O)c1C#N
InChIInChI=1S/C9H6FNO2S/c1-14-7-3-2-6(10)8(9(12)13)5(7)4-11/h2-3H,1H3,(H,12,13)
InChIKeyRASQTWCXBYFVSV-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.12
Rot. Bonds2

About 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid

2-cyano-6-fluoro-3-methylsulfanylbenzoic acid (PubChem CID 91881827) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
PubChem CID91881827
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
SMILESCSc1ccc(F)c(C(=O)O)c1C#N
InChIInChI=1S/C9H6FNO2S/c1-14-7-3-2-6(10)8(9(12)13)5(7)4-11/h2-3H,1H3,(H,12,13)
InChIKeyRASQTWCXBYFVSV-UHFFFAOYSA-N
XLogP2.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
CID 164587320
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 113385438
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid (CID 91881827) is 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid is CSc1ccc(F)c(C(=O)O)c1C#N.
What is the InChIKey of 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid?
The InChIKey is RASQTWCXBYFVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c1-14-7-3-2-6(10)8(9(12)13)5(7)4-11/h2-3H,1H3,(H,12,13).
What are the key properties of 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid?
2-cyano-6-fluoro-3-methylsulfanylbenzoic acid has a molecular weight of 211.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-fluoro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).