3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid

C11H12FNO3S — CID 63190269

IUPAC3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(11(15)16)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHEZPUAGQUSWZOG-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.22
Rot. Bonds5

About 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid

3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid (PubChem CID 63190269) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
PubChem CID63190269
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(11(15)16)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHEZPUAGQUSWZOG-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

3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
CID 60804946
4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
CID 63189951
4-[[2-(cyclopentylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187706
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 63188094

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid (CID 63190269) is 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid is CSCCC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid?
The InChIKey is HEZPUAGQUSWZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-17-5-4-10(14)13-9-3-2-7(11(15)16)6-8(9)12/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid?
3-fluoro-4-(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 3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 63190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).