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

C15H14NOS+ — CID 22968465

IUPAC8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCSc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H14NOS/c1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1
InChIKeyLMDIFNCAEKKGFA-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.52
Rot. Bonds2

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

8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968465) has the molecular formula C15H14NOS+ and a molecular weight of 256.35 g/mol. Its IUPAC name is 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968465
Molecular FormulaC15H14NOS+
Molecular Weight256.35 g/mol
Exact Mass256.08
IUPAC Name8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCSc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H14NOS/c1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1
InChIKeyLMDIFNCAEKKGFA-UHFFFAOYSA-N
XLogP3.52
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.52
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-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968465) is 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium is CSc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is LMDIFNCAEKKGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NOS/c1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1.
What are the key properties of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 256.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).