8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium

C42H36N2O4S2+2 — CID 91803246

IUPAC8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S.C21H18NOS/c1-16-12-20(26-25-24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18;1-16-12-20(24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18/h2-14H,15H2,1H3;2-14H,15H2,1H3/q2*+1
InChIKeyQCWLHTYCIUVEOL-UHFFFAOYSA-N
MW696.89 g/mol
LogP10.38
Rot. Bonds8

About 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium

8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91803246) has the molecular formula C42H36N2O4S2+2 and a molecular weight of 696.89 g/mol. Its IUPAC name is 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
PubChem CID91803246
Molecular FormulaC42H36N2O4S2+2
Molecular Weight696.89 g/mol
Exact Mass696.21
IUPAC Name8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S.C21H18NOS/c1-16-12-20(26-25-24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18;1-16-12-20(24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18/h2-14H,15H2,1H3;2-14H,15H2,1H3/q2*+1
InChIKeyQCWLHTYCIUVEOL-UHFFFAOYSA-N
XLogP10.38
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium 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 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (CID 91803246) is 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is Cc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is QCWLHTYCIUVEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO3S.C21H18NOS/c1-16-12-20(26-25-24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18;1-16-12-20(24-19-10-6-3-7-11-19)13-17-14-22(15-23-21(16)17)18-8-4-2-5-9-18/h2-14H,15H2,1H3;2-14H,15H2,1H3/q2*+1.
What are the key properties of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 696.89 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91803246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).