ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate

C12H15NO3S — CID 168950734

IUPACethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cccc(SC)c1
InChIInChI=1S/C12H15NO3S/c1-3-16-12(15)11(14)13-8-9-5-4-6-10(7-9)17-2/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyZAZSZRKSIKMTDY-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate

ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate (PubChem CID 168950734) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
PubChem CID168950734
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Nameethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cccc(SC)c1
InChIInChI=1S/C12H15NO3S/c1-3-16-12(15)11(14)13-8-9-5-4-6-10(7-9)17-2/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKeyZAZSZRKSIKMTDY-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate
CID 144563894
ethyl 2-[2-(3-hydroxyphenyl)ethylamino]-2-oxoacetate
CID 110481887
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
CID 118256362
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate (CID 168950734) is ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1cccc(SC)c1.
What is the InChIKey of ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate?
The InChIKey is ZAZSZRKSIKMTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-16-12(15)11(14)13-8-9-5-4-6-10(7-9)17-2/h4-7H,3,8H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate?
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate has a molecular weight of 253.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 168950734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).