2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate

C11H13NO3S — CID 171651709

IUPAC2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate
SMILESCSN(C)c1cccc(C(=O)OCC=O)c1
InChIInChI=1S/C11H13NO3S/c1-12(16-2)10-5-3-4-9(8-10)11(14)15-7-6-13/h3-6,8H,7H2,1-2H3
InChIKeyISNOKJQGJURZDB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.76
Rot. Bonds5

About 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate

2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate (PubChem CID 171651709) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate.

Molecular Properties

Compound Name2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate
PubChem CID171651709
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate
SMILESCSN(C)c1cccc(C(=O)OCC=O)c1
InChIInChI=1S/C11H13NO3S/c1-12(16-2)10-5-3-4-9(8-10)11(14)15-7-6-13/h3-6,8H,7H2,1-2H3
InChIKeyISNOKJQGJURZDB-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-oxoethyl benzoate
CID 173453150
2-oxoethyl 4-methylbenzoate
CID 58288903
2-oxoethyl pyridine-3-carboxylate
CID 54542225
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
diethyl benzene-1,3-dicarboxylate
CID 12491
phenacyl 3-(dimethylamino)benzoate
CID 624872
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
2-phenylethyl 3-(dimethylamino)benzoate
CID 68590788
but-2-enyl 3-iodobenzoate
CID 76855292
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate?
The IUPAC name of 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate (CID 171651709) is 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate.
What is the SMILES notation for 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate?
The canonical SMILES for 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate is CSN(C)c1cccc(C(=O)OCC=O)c1.
What is the InChIKey of 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate?
The InChIKey is ISNOKJQGJURZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12(16-2)10-5-3-4-9(8-10)11(14)15-7-6-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate?
2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate has a molecular weight of 239.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate is sourced from PubChem (CID 171651709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).