2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid

C10H12ClNO2S — CID 154087827

IUPAC2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-6(10(13)14)15-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyXLPQZPIEKJTDML-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid

2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid (PubChem CID 154087827) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
PubChem CID154087827
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-6(10(13)14)15-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyXLPQZPIEKJTDML-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
1-(2-amino-4-chlorophenyl)propan-2-one
CID 118813133
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoic acid
CID 103037737
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
(2R)-1-(2-amino-4-chlorophenyl)butan-2-ol
CID 67017142
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 114847719
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-amino-4-(propan-2-ylsulfanylmethyl)phenol
CID 117221430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid (CID 154087827) is 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid is CC(SCc1ccc(Cl)cc1N)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is XLPQZPIEKJTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-6(10(13)14)15-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5,12H2,1H3,(H,13,14).
What are the key properties of 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid?
2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 245.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 154087827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).