2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate

C14H19NO6S — CID 163504396

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
SMILESCOc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19NO6S/c1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h8-9,22H,3-7H2,1-2H3
InChIKeyHQDZTBQSZGLHDK-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.41
Rot. Bonds9

About 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate

2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate (PubChem CID 163504396) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
PubChem CID163504396
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
SMILESCOc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19NO6S/c1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h8-9,22H,3-7H2,1-2H3
InChIKeyHQDZTBQSZGLHDK-UHFFFAOYSA-N
XLogP2.41
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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
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
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
CID 163768257
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate (CID 163504396) is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate is COc1cc(CCOC(=O)CCCS)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate?
The InChIKey is HQDZTBQSZGLHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-19-12-8-10(5-6-21-14(16)4-3-7-22)11(15(17)18)9-13(12)20-2/h8-9,22H,3-7H2,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate?
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate has a molecular weight of 329.37 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate is sourced from PubChem (CID 163504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).