1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene

C15H15NO3S — CID 2825432

IUPAC1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(C)cc1Sc1ccc(C)cc1
InChIInChI=1S/C15H15NO3S/c1-10-4-6-12(7-5-10)20-15-8-11(2)13(16(17)18)9-14(15)19-3/h4-9H,1-3H3
InChIKeyVBCQEQUXCMWJKT-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.37
Rot. Bonds4

About 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene

1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene (PubChem CID 2825432) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
PubChem CID2825432
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(C)cc1Sc1ccc(C)cc1
InChIInChI=1S/C15H15NO3S/c1-10-4-6-12(7-5-10)20-15-8-11(2)13(16(17)18)9-14(15)19-3/h4-9H,1-3H3
InChIKeyVBCQEQUXCMWJKT-UHFFFAOYSA-N
XLogP4.37
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The IUPAC name of 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene (CID 2825432) is 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene.
What is the SMILES notation for 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The canonical SMILES for 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene is COc1cc([N+](=O)[O-])c(C)cc1Sc1ccc(C)cc1.
What is the InChIKey of 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
The InChIKey is VBCQEQUXCMWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-4-6-12(7-5-10)20-15-8-11(2)13(16(17)18)9-14(15)19-3/h4-9H,1-3H3.
What are the key properties of 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene?
1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene has a molecular weight of 289.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene is sourced from PubChem (CID 2825432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).