3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid

C10H12FNO2S — CID 107452024

IUPAC3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
SMILESNCCSCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H12FNO2S/c11-9-2-1-7(10(13)14)5-8(9)6-15-4-3-12/h1-2,5H,3-4,6,12H2,(H,13,14)
InChIKeyIRAVNINDSBXQAP-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.72
Rot. Bonds5

About 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid

3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid (PubChem CID 107452024) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
PubChem CID107452024
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
SMILESNCCSCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H12FNO2S/c11-9-2-1-7(10(13)14)5-8(9)6-15-4-3-12/h1-2,5H,3-4,6,12H2,(H,13,14)
InChIKeyIRAVNINDSBXQAP-UHFFFAOYSA-N
XLogP1.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-(cyclopentylsulfanylmethyl)-4-fluorobenzoic acid
CID 63115742
2-[(5-carbamoyl-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81223350
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
4-fluoro-3-propylbenzoic acid
CID 11745258
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid (CID 107452024) is 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid is NCCSCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid?
The InChIKey is IRAVNINDSBXQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-9-2-1-7(10(13)14)5-8(9)6-15-4-3-12/h1-2,5H,3-4,6,12H2,(H,13,14).
What are the key properties of 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid?
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107452024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).