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

C21H18NO3S+ — CID 22968453

IUPAC8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S/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/h2-14H,15H2,1H3/q+1
InChIKeyCTGCEPZAWVYFCS-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.13
Rot. Bonds5

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

8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968453) has the molecular formula C21H18NO3S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968453
Molecular FormulaC21H18NO3S+
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Name8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S/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/h2-14H,15H2,1H3/q+1
InChIKeyCTGCEPZAWVYFCS-UHFFFAOYSA-N
XLogP5.13
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinate
CID 20698136
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid
CID 20698137
8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 20698205
6-methyl-3,8-diphenyl-2H-1,3-benzoxazin-3-ium
CID 20698277
N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanimine
CID 20698380
N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
CID 20698381
3-(4-methoxyphenyl)-8-methyl-6-phenyl-2H-1,3-benzoxazin-3-ium
CID 20783411
6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
CID 20783534
3-(4-methoxyphenyl)-6,8-dimethyl-2H-1,3-benzoxazin-3-ium
CID 20783571
4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
CID 20783578
N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline
CID 20784349
N,N-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline
CID 20784350

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium (CID 22968453) is 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium is Cc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is CTGCEPZAWVYFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO3S/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/h2-14H,15H2,1H3/q+1.
What are the key properties of 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium?
8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 364.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-6-phenylperoxysulfanyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).