4-(3-methylsulfanylanilino)-4-oxobutanoic acid

C11H13NO3S — CID 696812

IUPAC4-(3-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H13NO3S/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyUBMWDGPGGWBZJN-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.21
Rot. Bonds5

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

4-(3-methylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 696812) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(3-methylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylanilino)-4-oxobutanoic acid
PubChem CID696812
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(3-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H13NO3S/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyUBMWDGPGGWBZJN-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylsulfanylanilino)-4-oxobutanoic acid (CID 696812) is 4-(3-methylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylsulfanylanilino)-4-oxobutanoic acid is CSc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is UBMWDGPGGWBZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
4-(3-methylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 239.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 696812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).