5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid

C11H12FNO3S — CID 28779503

IUPAC5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHQLOAIDSQKHUEL-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.22
Rot. Bonds5

About 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid

5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid (PubChem CID 28779503) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
PubChem CID28779503
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHQLOAIDSQKHUEL-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
CID 63190269
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
5-fluoro-2-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 114289592
2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
CID 43359616
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
1-(2-chloro-5-fluorophenyl)-3-methylsulfanylpropan-1-one
CID 105396768
2-(but-2-ynoylamino)-5-fluorobenzoic acid
CID 107986445
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid (CID 28779503) is 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid is CSCCC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The InChIKey is HQLOAIDSQKHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 28779503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).