2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid

C12H16FNO2S — CID 107747280

IUPAC2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H16FNO2S/c1-6(2)7(3)17-9-5-4-8(13)11(14)10(9)12(15)16/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyVURXFOXOZHOKRW-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.24
Rot. Bonds4

About 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid

2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid (PubChem CID 107747280) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
PubChem CID107747280
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid
SMILESCC(C)C(C)Sc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H16FNO2S/c1-6(2)7(3)17-9-5-4-8(13)11(14)10(9)12(15)16/h4-7H,14H2,1-3H3,(H,15,16)
InChIKeyVURXFOXOZHOKRW-UHFFFAOYSA-N
XLogP3.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757927
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 83206945
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid (CID 107747280) is 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid is CC(C)C(C)Sc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid?
The InChIKey is VURXFOXOZHOKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-6(2)7(3)17-9-5-4-8(13)11(14)10(9)12(15)16/h4-7H,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid?
2-amino-3-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.24, 4 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-(3-methylbutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).