1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene

C15H15NO4S — CID 141445508

IUPAC1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
SMILESCOc1ccc(CSc2cccc(OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4S/c1-19-12-8-6-11(7-9-12)10-21-14-5-3-4-13(20-2)15(14)16(17)18/h3-9H,10H2,1-2H3
InChIKeyAFGIAONJYDWZRL-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.90
Rot. Bonds6

About 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene

1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene (PubChem CID 141445508) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
PubChem CID141445508
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
SMILESCOc1ccc(CSc2cccc(OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4S/c1-19-12-8-6-11(7-9-12)10-21-14-5-3-4-13(20-2)15(14)16(17)18/h3-9H,10H2,1-2H3
InChIKeyAFGIAONJYDWZRL-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'}

Analyze 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene?
The IUPAC name of 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene (CID 141445508) is 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene.
What is the SMILES notation for 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene?
The canonical SMILES for 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene is COc1ccc(CSc2cccc(OC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene?
The InChIKey is AFGIAONJYDWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-12-8-6-11(7-9-12)10-21-14-5-3-4-13(20-2)15(14)16(17)18/h3-9H,10H2,1-2H3.
What are the key properties of 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene?
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-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 1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene is sourced from PubChem (CID 141445508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).