1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene

C13H19NO5S — CID 156566136

IUPAC1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
SMILESCCOC(CSc1ccc([N+](=O)[O-])cc1OC)OCC
InChIInChI=1S/C13H19NO5S/c1-4-18-13(19-5-2)9-20-12-7-6-10(14(15)16)8-11(12)17-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyABGLEZJRIMGWRR-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.09
Rot. Bonds9

About 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene

1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene (PubChem CID 156566136) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
PubChem CID156566136
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
SMILESCCOC(CSc1ccc([N+](=O)[O-])cc1OC)OCC
InChIInChI=1S/C13H19NO5S/c1-4-18-13(19-5-2)9-20-12-7-6-10(14(15)16)8-11(12)17-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyABGLEZJRIMGWRR-UHFFFAOYSA-N
XLogP3.09
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
2-(3,3-diethoxypropoxy)-1-methoxy-4-nitrobenzene
CID 63629477
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
CID 121255451
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1-(3,3-diethoxyprop-1-ynyl)-2-methoxy-4-nitrobenzene
CID 57421469
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene (CID 156566136) is 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene is CCOC(CSc1ccc([N+](=O)[O-])cc1OC)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene?
The InChIKey is ABGLEZJRIMGWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-18-13(19-5-2)9-20-12-7-6-10(14(15)16)8-11(12)17-3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene?
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene has a molecular weight of 301.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 156566136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).