2-(3-methylsulfinylanilino)-2-oxoacetic acid

C9H9NO4S — CID 21442505

IUPAC2-(3-methylsulfinylanilino)-2-oxoacetic acid
SMILESCS(=O)c1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C9H9NO4S/c1-15(14)7-4-2-3-6(5-7)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyDGUFMYBCTCVLKF-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.45
Rot. Bonds2

About 2-(3-methylsulfinylanilino)-2-oxoacetic acid

2-(3-methylsulfinylanilino)-2-oxoacetic acid (PubChem CID 21442505) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(3-methylsulfinylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfinylanilino)-2-oxoacetic acid
PubChem CID21442505
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(3-methylsulfinylanilino)-2-oxoacetic acid
SMILESCS(=O)c1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C9H9NO4S/c1-15(14)7-4-2-3-6(5-7)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyDGUFMYBCTCVLKF-UHFFFAOYSA-N
XLogP0.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
CID 95773556
N-[3-[(R)-methylsulfinyl]phenyl]-1-phenylcyclobutane-1-carboxamide
CID 95619879
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248
2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
CID 70618013
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(3R)-3-(4-chlorophenyl)-3-hydroxy-N-[3-[(R)-methylsulfinyl]phenyl]propanamide
CID 97057298
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
CID 97109150
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
CID 111426579

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(3-methylsulfinylanilino)-2-oxoacetic acid (CID 21442505) is 2-(3-methylsulfinylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-methylsulfinylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(3-methylsulfinylanilino)-2-oxoacetic acid is CS(=O)c1cccc(NC(=O)C(=O)O)c1.
What is the InChIKey of 2-(3-methylsulfinylanilino)-2-oxoacetic acid?
The InChIKey is DGUFMYBCTCVLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(14)7-4-2-3-6(5-7)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylsulfinylanilino)-2-oxoacetic acid?
2-(3-methylsulfinylanilino)-2-oxoacetic acid has a molecular weight of 227.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylanilino)-2-oxoacetic acid is sourced from PubChem (CID 21442505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).