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

C21H18NOS+ — CID 22968454

IUPAC8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NOS/c1-16-12-20(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/q+1
InChIKeyABXSEXZSVBPCHE-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.26
Rot. Bonds3

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

8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968454) has the molecular formula C21H18NOS+ and a molecular weight of 332.45 g/mol. Its IUPAC name is 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968454
Molecular FormulaC21H18NOS+
Molecular Weight332.45 g/mol
Exact Mass332.11
IUPAC Name8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C21H18NOS/c1-16-12-20(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/q+1
InChIKeyABXSEXZSVBPCHE-UHFFFAOYSA-N
XLogP5.26
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (CID 22968454) is 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is Cc1cc(Sc2ccccc2)cc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is ABXSEXZSVBPCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NOS/c1-16-12-20(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/q+1.
What are the key properties of 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 332.45 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-6-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).