(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate

C12H15NO3S — CID 2486788

IUPAC(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(N)=O)cc1C
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)17-7-12(15)16-6-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14)
InChIKeyOYMNSVNFTYAPMO-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.42
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate

(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 2486788) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID2486788
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(N)=O)cc1C
InChIInChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)17-7-12(15)16-6-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14)
InChIKeyOYMNSVNFTYAPMO-UHFFFAOYSA-N
XLogP1.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7523022
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24980330
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486784
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486754
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352697
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate (CID 2486788) is (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(N)=O)cc1C.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is OYMNSVNFTYAPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-3-4-10(5-9(8)2)17-7-12(15)16-6-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate?
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 253.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2486788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).