4-(3-methylsulfanylanilino)-4-oxobutanoate

C11H12NO3S- — CID 4085618

IUPAC4-(3-methylsulfanylanilino)-4-oxobutanoate
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)/p-1
InChIKeyUBMWDGPGGWBZJN-UHFFFAOYSA-M
MW238.29 g/mol
LogP0.88
Rot. Bonds5

About 4-(3-methylsulfanylanilino)-4-oxobutanoate

4-(3-methylsulfanylanilino)-4-oxobutanoate (PubChem CID 4085618) has the molecular formula C11H12NO3S- and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(3-methylsulfanylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3-methylsulfanylanilino)-4-oxobutanoate
PubChem CID4085618
Molecular FormulaC11H12NO3S-
Molecular Weight238.29 g/mol
Exact Mass238.05
IUPAC Name4-(3-methylsulfanylanilino)-4-oxobutanoate
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)/p-1
InChIKeyUBMWDGPGGWBZJN-UHFFFAOYSA-M
XLogP0.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
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4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
4-(3-acetylanilino)-4-oxobutanoate
CID 3285979
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
2-(1-adamantyl)-N-(3-methylsulfanylphenyl)acetamide
CID 7734007
3-(3-bromophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 43011243
3-(2-chlorophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 30940805
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide
CID 84553091
3-(2,4-dichlorophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 100606198

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylanilino)-4-oxobutanoate?
The IUPAC name of 4-(3-methylsulfanylanilino)-4-oxobutanoate (CID 4085618) is 4-(3-methylsulfanylanilino)-4-oxobutanoate.
What is the SMILES notation for 4-(3-methylsulfanylanilino)-4-oxobutanoate?
The canonical SMILES for 4-(3-methylsulfanylanilino)-4-oxobutanoate is CSc1cccc(NC(=O)CCC(=O)[O-])c1.
What is the InChIKey of 4-(3-methylsulfanylanilino)-4-oxobutanoate?
The InChIKey is UBMWDGPGGWBZJN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(3-methylsulfanylanilino)-4-oxobutanoate?
4-(3-methylsulfanylanilino)-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylanilino)-4-oxobutanoate is sourced from PubChem (CID 4085618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).