3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid

C10H12FNO2S — CID 163394522

IUPAC3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid
SMILESCc1c(F)cc(N)cc1SCCC(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6-8(11)4-7(12)5-9(6)15-3-2-10(13)14/h4-5H,2-3,12H2,1H3,(H,13,14)
InChIKeyAXNMOJDOELTJNO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.28
Rot. Bonds4

About 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid

3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid (PubChem CID 163394522) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid
PubChem CID163394522
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid
SMILESCc1c(F)cc(N)cc1SCCC(=O)O
InChIInChI=1S/C10H12FNO2S/c1-6-8(11)4-7(12)5-9(6)15-3-2-10(13)14/h4-5H,2-3,12H2,1H3,(H,13,14)
InChIKeyAXNMOJDOELTJNO-UHFFFAOYSA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.28
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

3-(2-amino-4,5-difluorophenyl)sulfanylpropanoic acid
CID 164874487
methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
CID 79904879
3-(5-bromo-2-fluorophenyl)sulfanylpropanoic acid
CID 116852893
3-(4-amino-2,6-difluorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62627895
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249
5-amino-3-(2-hydroxyethylsulfanyl)-2-methylbenzenesulfonamide
CID 79904878
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
3-(6-fluoro-2-methylquinolin-4-yl)sulfanylpropanoic acid;hydrochloride
CID 56727752

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid (CID 163394522) is 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid is Cc1c(F)cc(N)cc1SCCC(=O)O.
What is the InChIKey of 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid?
The InChIKey is AXNMOJDOELTJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-6-8(11)4-7(12)5-9(6)15-3-2-10(13)14/h4-5H,2-3,12H2,1H3,(H,13,14).
What are the key properties of 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid?
3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-fluoro-2-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 163394522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).