2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid

C9H6FNO2S — CID 131093497

IUPAC2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid
SMILESN#Cc1cc(F)c(CC(=O)O)c(S)c1
InChIInChI=1S/C9H6FNO2S/c10-7-1-5(4-11)2-8(14)6(7)3-9(12)13/h1-2,14H,3H2,(H,12,13)
InChIKeyLYFHVPCVYZNXAC-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.61
Rot. Bonds2

About 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid

2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid (PubChem CID 131093497) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid
PubChem CID131093497
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid
SMILESN#Cc1cc(F)c(CC(=O)O)c(S)c1
InChIInChI=1S/C9H6FNO2S/c10-7-1-5(4-11)2-8(14)6(7)3-9(12)13/h1-2,14H,3H2,(H,12,13)
InChIKeyLYFHVPCVYZNXAC-UHFFFAOYSA-N
XLogP1.61
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-cyano-6-fluorophenyl)acetic acid
CID 119001594
2-[2-(bromomethyl)-4-cyano-6-sulfanylphenyl]acetic acid
CID 134640261
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 134619967
2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
CID 171011236
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
CID 130838412
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid (CID 131093497) is 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid is N#Cc1cc(F)c(CC(=O)O)c(S)c1.
What is the InChIKey of 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid?
The InChIKey is LYFHVPCVYZNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c10-7-1-5(4-11)2-8(14)6(7)3-9(12)13/h1-2,14H,3H2,(H,12,13).
What are the key properties of 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid?
2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid has a molecular weight of 211.22 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluoro-6-sulfanylphenyl)acetic acid is sourced from PubChem (CID 131093497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).