2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene

C15H15NO4S — CID 165353760

IUPAC2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C15H15NO4S/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(16(17)18)9-14(15)20-2/h3-9H,10H2,1-2H3
InChIKeyXHWHNURUFRHFDO-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.90
Rot. Bonds6

About 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene

2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene (PubChem CID 165353760) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
PubChem CID165353760
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
SMILESCOc1ccc(CSc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C15H15NO4S/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(16(17)18)9-14(15)20-2/h3-9H,10H2,1-2H3
InChIKeyXHWHNURUFRHFDO-UHFFFAOYSA-N
XLogP3.90
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
CID 121255451
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
CID 170609279

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene?
The IUPAC name of 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene (CID 165353760) is 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene.
What is the SMILES notation for 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene?
The canonical SMILES for 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene is COc1ccc(CSc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene?
The InChIKey is XHWHNURUFRHFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-13-6-3-11(4-7-13)10-21-15-8-5-12(16(17)18)9-14(15)20-2/h3-9H,10H2,1-2H3.
What are the key properties of 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene?
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene has a molecular weight of 305.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene is sourced from PubChem (CID 165353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).