3-(4-methylsulfanylanilino)-3-oxopropanoic acid

C10H11NO3S — CID 62230727

IUPAC3-(4-methylsulfanylanilino)-3-oxopropanoic acid
SMILESCSc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H11NO3S/c1-15-8-4-2-7(3-5-8)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyPHLCOMFCLKMWJY-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-methylsulfanylanilino)-3-oxopropanoic acid

3-(4-methylsulfanylanilino)-3-oxopropanoic acid (PubChem CID 62230727) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(4-methylsulfanylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylanilino)-3-oxopropanoic acid
PubChem CID62230727
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name3-(4-methylsulfanylanilino)-3-oxopropanoic acid
SMILESCSc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C10H11NO3S/c1-15-8-4-2-7(3-5-8)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyPHLCOMFCLKMWJY-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
4-amino-3,3-dimethyl-N-(4-methylsulfanylphenyl)butanamide
CID 115157210
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
3-(2-hydroxyphenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370206

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-methylsulfanylanilino)-3-oxopropanoic acid (CID 62230727) is 3-(4-methylsulfanylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-methylsulfanylanilino)-3-oxopropanoic acid is CSc1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfanylanilino)-3-oxopropanoic acid?
The InChIKey is PHLCOMFCLKMWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-15-8-4-2-7(3-5-8)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(4-methylsulfanylanilino)-3-oxopropanoic acid?
3-(4-methylsulfanylanilino)-3-oxopropanoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62230727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).