ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate

C13H16N2O6S — CID 101159127

IUPACethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
SMILESCCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SCC
InChIInChI=1S/C13H16N2O6S/c1-3-21-13(16)12(22-4-2)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyJQBKMZYYRSLSHY-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.73
Rot. Bonds8

About ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate

ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate (PubChem CID 101159127) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
PubChem CID101159127
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Nameethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
SMILESCCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SCC
InChIInChI=1S/C13H16N2O6S/c1-3-21-13(16)12(22-4-2)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyJQBKMZYYRSLSHY-UHFFFAOYSA-N
XLogP2.73
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
(2,4-dinitrophenyl)methyl-triethoxysilane
CID 57070955

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate?
The IUPAC name of ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate (CID 101159127) is ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate?
The canonical SMILES for ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate is CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])SCC.
What is the InChIKey of ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate?
The InChIKey is JQBKMZYYRSLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-3-21-13(16)12(22-4-2)7-9-5-6-10(14(17)18)8-11(9)15(19)20/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate?
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate has a molecular weight of 328.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate is sourced from PubChem (CID 101159127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).