6-chloro-8-methyl-3-phenyl-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

C57H49ClN3O5S2+3 — CID 91116764

IUPAC6-chloro-8-methyl-3-phenyl-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
SMILESCc1cc(Cl)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S.C21H18NOS.C15H13ClNO/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;1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-14H,15H2,1H3;2-14H,15H2,1H3;2-9H,10H2,1H3/q3*+1
InChIKeyOKYAWMDUWWKYOQ-UHFFFAOYSA-N
MW955.62 g/mol
LogP14.15
Rot. Bonds9

About 6-chloro-8-methyl-3-phenyl-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

6-chloro-8-methyl-3-phenyl-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 91116764) has the molecular formula C57H49ClN3O5S2+3 and a molecular weight of 955.62 g/mol. Its IUPAC name is 6-chloro-8-methyl-3-phenyl-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.

Molecular Properties

Compound Name6-chloro-8-methyl-3-phenyl-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 CID91116764
Molecular FormulaC57H49ClN3O5S2+3
Molecular Weight955.62 g/mol
Exact Mass954.28
IUPAC Name6-chloro-8-methyl-3-phenyl-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
SMILESCc1cc(Cl)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NO3S.C21H18NOS.C15H13ClNO/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;1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-14H,15H2,1H3;2-14H,15H2,1H3;2-9H,10H2,1H3/q3*+1
InChIKeyOKYAWMDUWWKYOQ-UHFFFAOYSA-N
XLogP14.15
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.62
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-3-phenyl-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?
The IUPAC name of 6-chloro-8-methyl-3-phenyl-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 (CID 91116764) is 6-chloro-8-methyl-3-phenyl-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.
What is the SMILES notation for 6-chloro-8-methyl-3-phenyl-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?
The canonical SMILES for 6-chloro-8-methyl-3-phenyl-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 is Cc1cc(Cl)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(SOOc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 6-chloro-8-methyl-3-phenyl-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?
The InChIKey is OKYAWMDUWWKYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO3S.C21H18NOS.C15H13ClNO/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;1-11-7-13(16)8-12-9-17(10-18-15(11)12)14-5-3-2-4-6-14/h2-14H,15H2,1H3;2-14H,15H2,1H3;2-9H,10H2,1H3/q3*+1.
What are the key properties of 6-chloro-8-methyl-3-phenyl-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?
6-chloro-8-methyl-3-phenyl-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 955.62 g/mol, XLogP of 14.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-3-phenyl-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 is sourced from PubChem (CID 91116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).