3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid

C10H12ClNO2S — CID 61319859

IUPAC3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeySIRJGZMSTNQCTK-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.73
Rot. Bonds4

About 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid

3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 61319859) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID61319859
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C10H12ClNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeySIRJGZMSTNQCTK-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
1-(2-amino-4-chlorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63930928
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
5-chloro-2-(2,2-dimethoxyethylsulfanyl)aniline
CID 81093778
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
CID 158632529
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
CID 79889766
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid (CID 61319859) is 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid is CC(CSc1ccc(Cl)cc1N)C(=O)O.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is SIRJGZMSTNQCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 245.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 61319859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).