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

C20H16NOS+ — CID 22968570

IUPAC3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1
InChIInChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyQWQAWWKMDOSCCI-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.95
Rot. Bonds3

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

3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968570) has the molecular formula C20H16NOS+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968570
Molecular FormulaC20H16NOS+
Molecular Weight318.42 g/mol
Exact Mass318.09
IUPAC Name3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1
InChIInChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyQWQAWWKMDOSCCI-UHFFFAOYSA-N
XLogP4.95
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.95
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 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (CID 22968570) is 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1.
What is the InChIKey of 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is QWQAWWKMDOSCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18/h1-14H,15H2/q+1.
What are the key properties of 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 318.42 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).