methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate

C12H13NO3S — CID 25168938

IUPACmethyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1SC
InChIInChI=1S/C12H13NO3S/c1-16-12(15)8-7-11(14)13-9-5-3-4-6-10(9)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyWMEWIKCPSXNVKW-BQYQJAHWSA-N
MW251.31 g/mol
LogP2.08
Rot. Bonds4

About methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate

methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate (PubChem CID 25168938) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate
PubChem CID25168938
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namemethyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1SC
InChIInChI=1S/C12H13NO3S/c1-16-12(15)8-7-11(14)13-9-5-3-4-6-10(9)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyWMEWIKCPSXNVKW-BQYQJAHWSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate (CID 25168938) is methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccccc1SC.
What is the InChIKey of methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate?
The InChIKey is WMEWIKCPSXNVKW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-12(15)8-7-11(14)13-9-5-3-4-6-10(9)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+.
What are the key properties of methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate?
methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate has a molecular weight of 251.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-methylsulfanylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 25168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).