2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

C14H13NO4S — CID 91878907

IUPAC2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C14H13NO4S/c1-18-11-4-6-12(7-5-11)20-14-8-3-10(15(16)17)9-13(14)19-2/h3-9H,1-2H3
InChIKeyWDCYZHOBPTWERU-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.76
Rot. Bonds5

About 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (PubChem CID 91878907) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
PubChem CID91878907
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C14H13NO4S/c1-18-11-4-6-12(7-5-11)20-14-8-3-10(15(16)17)9-13(14)19-2/h3-9H,1-2H3
InChIKeyWDCYZHOBPTWERU-UHFFFAOYSA-N
XLogP3.76
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.76
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

1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
4-ethyl-2-methoxy-1-(4-methoxyphenyl)sulfanylbenzene
CID 91879142
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (CID 91878907) is 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene is COc1ccc(Sc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The InChIKey is WDCYZHOBPTWERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-11-4-6-12(7-5-11)20-14-8-3-10(15(16)17)9-13(14)19-2/h3-9H,1-2H3.
What are the key properties of 2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene has a molecular weight of 291.33 g/mol, XLogP of 3.76, 5 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)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 91878907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).