2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate

C84H114N6O36S6 — CID 163768251

IUPAC2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate
SMILESCCOc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OC.COc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/3C15H21NO6S.3C13H17NO6S/c1-3-20-13-9-11(5-7-22-15(17)6-8-23)12(16(18)19)10-14(13)21-4-2;1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2;1-3-20-13-8-11(9-15(17)22-6-5-7-23)12(16(18)19)10-14(13)21-4-2;1-18-11-7-9(3-5-20-13(15)4-6-21)10(14(16)17)8-12(11)19-2;1-18-11-6-9(8-20-13(15)4-3-5-21)10(14(16)17)7-12(11)19-2;1-18-11-6-9(7-13(15)20-4-3-5-21)10(14(16)17)8-12(11)19-2/h9-10,23H,3-8H2,1-2H3;8-9,23H,3-7,10H2,1-2H3;8,10,23H,3-7,9H2,1-2H3;7-8,21H,3-6H2,1-2H3;6-7,21H,3-5,8H2,1-2H3;6,8,21H,3-5,7H2,1-2H3
InChIKeyMEFJLYQZMGEIIY-UHFFFAOYSA-N
MW1976.24 g/mol
LogP15.14
Rot. Bonds54

About 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate

2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate (PubChem CID 163768251) has the molecular formula C84H114N6O36S6 and a molecular weight of 1976.24 g/mol. Its IUPAC name is 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate.

Molecular Properties

Compound Name2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate
PubChem CID163768251
Molecular FormulaC84H114N6O36S6
Molecular Weight1976.24 g/mol
Exact Mass1974.56
IUPAC Name2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate
SMILESCCOc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OC.COc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/3C15H21NO6S.3C13H17NO6S/c1-3-20-13-9-11(5-7-22-15(17)6-8-23)12(16(18)19)10-14(13)21-4-2;1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2;1-3-20-13-8-11(9-15(17)22-6-5-7-23)12(16(18)19)10-14(13)21-4-2;1-18-11-7-9(3-5-20-13(15)4-6-21)10(14(16)17)8-12(11)19-2;1-18-11-6-9(8-20-13(15)4-3-5-21)10(14(16)17)7-12(11)19-2;1-18-11-6-9(7-13(15)20-4-3-5-21)10(14(16)17)8-12(11)19-2/h9-10,23H,3-8H2,1-2H3;8-9,23H,3-7,10H2,1-2H3;8,10,23H,3-7,9H2,1-2H3;7-8,21H,3-6H2,1-2H3;6-7,21H,3-5,8H2,1-2H3;6,8,21H,3-5,7H2,1-2H3
InChIKeyMEFJLYQZMGEIIY-UHFFFAOYSA-N
XLogP15.14
TPSA527.40 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds54
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.24
LogP ≤ 515.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate with MolForge

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Related Compounds

2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 163504394
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
CID 163768257
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate?
The IUPAC name of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate (CID 163768251) is 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate.
What is the SMILES notation for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate?
The canonical SMILES for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate is CCOc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OCC.CCOc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OCC.COc1cc(CC(=O)OCCCS)c([N+](=O)[O-])cc1OC.COc1cc(CCOC(=O)CCS)c([N+](=O)[O-])cc1OC.COc1cc(COC(=O)CCCS)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate?
The InChIKey is MEFJLYQZMGEIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H21NO6S.3C13H17NO6S/c1-3-20-13-9-11(5-7-22-15(17)6-8-23)12(16(18)19)10-14(13)21-4-2;1-3-20-13-8-11(10-22-15(17)6-5-7-23)12(16(18)19)9-14(13)21-4-2;1-3-20-13-8-11(9-15(17)22-6-5-7-23)12(16(18)19)10-14(13)21-4-2;1-18-11-7-9(3-5-20-13(15)4-6-21)10(14(16)17)8-12(11)19-2;1-18-11-6-9(8-20-13(15)4-3-5-21)10(14(16)17)7-12(11)19-2;1-18-11-6-9(7-13(15)20-4-3-5-21)10(14(16)17)8-12(11)19-2/h9-10,23H,3-8H2,1-2H3;8-9,23H,3-7,10H2,1-2H3;8,10,23H,3-7,9H2,1-2H3;7-8,21H,3-6H2,1-2H3;6-7,21H,3-5,8H2,1-2H3;6,8,21H,3-5,7H2,1-2H3.
What are the key properties of 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate?
2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate has a molecular weight of 1976.24 g/mol, XLogP of 15.14, 54 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-diethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 3-sulfanylpropanoate;(4,5-dimethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate;3-sulfanylpropyl 2-(4,5-diethoxy-2-nitrophenyl)acetate;3-sulfanylpropyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate is sourced from PubChem (CID 163768251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).