ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate

C15H23NO2S — CID 64614375

IUPACethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(NC)c1ccc(C)cc1C
InChIInChI=1S/C15H23NO2S/c1-5-18-15(17)10-19-9-14(16-4)13-7-6-11(2)8-12(13)3/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyXAHQJLVYIZIRNN-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.86
Rot. Bonds7

About ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate

ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate (PubChem CID 64614375) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
PubChem CID64614375
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(NC)c1ccc(C)cc1C
InChIInChI=1S/C15H23NO2S/c1-5-18-15(17)10-19-9-14(16-4)13-7-6-11(2)8-12(13)3/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyXAHQJLVYIZIRNN-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
1-(2,4-dimethylphenyl)-2-(furan-2-ylmethylsulfanyl)-N-methylethanamine
CID 64609482
ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
CID 64615017
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
N-[1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 132652315
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate (CID 64614375) is ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate is CCOC(=O)CSCC(NC)c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate?
The InChIKey is XAHQJLVYIZIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-18-15(17)10-19-9-14(16-4)13-7-6-11(2)8-12(13)3/h6-8,14,16H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate?
ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate has a molecular weight of 281.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate is sourced from PubChem (CID 64614375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).