2-amino-3-fluoro-6-pentylsulfanylbenzoic acid

C12H16FNO2S — CID 107747219

IUPAC2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H16FNO2S/c1-2-3-4-7-17-9-6-5-8(13)11(14)10(9)12(15)16/h5-6H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyAFNMAPKOUFOYOE-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.39
Rot. Bonds6

About 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid

2-amino-3-fluoro-6-pentylsulfanylbenzoic acid (PubChem CID 107747219) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
PubChem CID107747219
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H16FNO2S/c1-2-3-4-7-17-9-6-5-8(13)11(14)10(9)12(15)16/h5-6H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyAFNMAPKOUFOYOE-UHFFFAOYSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107747280
3-fluoro-4-pentylsulfanylaniline
CID 43303727
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
5-chloro-2-nonylsulfanylaniline
CID 43129563
3-amino-4-pentylsulfanylbenzamide
CID 107747782
3-hexylsulfanylbenzene-1,2-dicarboxamide
CID 70597719

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid (CID 107747219) is 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid is CCCCCSc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid?
The InChIKey is AFNMAPKOUFOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-3-4-7-17-9-6-5-8(13)11(14)10(9)12(15)16/h5-6H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid?
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-pentylsulfanylbenzoic acid is sourced from PubChem (CID 107747219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).