4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate

C13H14N2O6S — CID 134936177

IUPAC4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate
SMILESCCOC(=O)C/C(=N\Sc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C13H14N2O6S/c1-3-21-12(16)8-11(13(17)20-2)14-22-10-6-4-9(5-7-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-11+
InChIKeyJCAREHFLONDKBE-SDNWHVSQSA-N
MW326.33 g/mol
LogP2.17
Rot. Bonds7

About 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate

4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate (PubChem CID 134936177) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate
PubChem CID134936177
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate
SMILESCCOC(=O)C/C(=N\Sc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C13H14N2O6S/c1-3-21-12(16)8-11(13(17)20-2)14-22-10-6-4-9(5-7-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-11+
InChIKeyJCAREHFLONDKBE-SDNWHVSQSA-N
XLogP2.17
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
dimethyl 2-(2-methoxy-5-nitrophenyl)iminobutanedioate
CID 71391978
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222029

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate (CID 134936177) is 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate is CCOC(=O)C/C(=N\Sc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate?
The InChIKey is JCAREHFLONDKBE-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-3-21-12(16)8-11(13(17)20-2)14-22-10-6-4-9(5-7-10)15(18)19/h4-7H,3,8H2,1-2H3/b14-11+.
What are the key properties of 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate?
4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate has a molecular weight of 326.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (2E)-2-(4-nitrophenyl)sulfanyliminobutanedioate is sourced from PubChem (CID 134936177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).