4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid

C12H15NO3S — CID 54320412

IUPAC4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1ccc(N(C)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(11(14)7-8-12(15)16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeySRFZYKDSGJYBCO-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.24
Rot. Bonds5

About 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid

4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 54320412) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
PubChem CID54320412
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1ccc(N(C)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(11(14)7-8-12(15)16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeySRFZYKDSGJYBCO-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 115173017
N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 12915123
ethyl N-methyl-N-(4-methylsulfanylphenyl)carbamate
CID 173195288
ethyl 3-(N-methyl-4-methylsulfanylanilino)-3-oxopropanoate
CID 115138514
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
CID 28759950
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
2-[methyl-(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115165374
2-amino-3-hydroxy-N-methyl-N-(4-methylsulfanylphenyl)propanamide
CID 115179752
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
CID 115163676
(2R)-2-amino-N-methyl-N-(4-methylsulfanylphenyl)propanamide;hydrochloride
CID 119320848
N-(4-hydroxyphenyl)-N-methyl-4-methylsulfanylbenzamide
CID 112726419

Frequently Asked Questions

What is the IUPAC name of 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid (CID 54320412) is 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid is CSc1ccc(N(C)C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is SRFZYKDSGJYBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(11(14)7-8-12(15)16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid?
4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54320412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).