1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene

C15H15NO4S — CID 835682

IUPAC1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Sc1ccc(C)cc1
InChIInChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)21-15-9-13(19-2)12(16(17)18)8-14(15)20-3/h4-9H,1-3H3
InChIKeyPDJISJMRQRYBGA-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.07
Rot. Bonds5

About 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene

1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene (PubChem CID 835682) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
PubChem CID835682
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Sc1ccc(C)cc1
InChIInChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)21-15-9-13(19-2)12(16(17)18)8-14(15)20-3/h4-9H,1-3H3
InChIKeyPDJISJMRQRYBGA-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The IUPAC name of 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene (CID 835682) is 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene.
What is the SMILES notation for 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The canonical SMILES for 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene is COc1cc([N+](=O)[O-])c(OC)cc1Sc1ccc(C)cc1.
What is the InChIKey of 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The InChIKey is PDJISJMRQRYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)21-15-9-13(19-2)12(16(17)18)8-14(15)20-3/h4-9H,1-3H3.
What are the key properties of 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene has a molecular weight of 305.36 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene is sourced from PubChem (CID 835682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).