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

C35H30N2O3S+2 — CID 91306917

IUPAC8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.CSc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO2.C15H14NOS/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;1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h1-14H,15H2;2-10H,11H2,1H3/q2*+1
InChIKeyWCPILZJEKPUKCE-UHFFFAOYSA-N
MW558.70 g/mol
LogP8.11
Rot. Bonds5

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

8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91306917) has the molecular formula C35H30N2O3S+2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID91306917
Molecular FormulaC35H30N2O3S+2
Molecular Weight558.70 g/mol
Exact Mass558.20
IUPAC Name8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.CSc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO2.C15H14NOS/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;1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h1-14H,15H2;2-10H,11H2,1H3/q2*+1
InChIKeyWCPILZJEKPUKCE-UHFFFAOYSA-N
XLogP8.11
TPSA33.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 91306917) is 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.CSc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is WCPILZJEKPUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C15H14NOS/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;1-18-14-9-5-6-12-10-16(11-17-15(12)14)13-7-3-2-4-8-13/h1-14H,15H2;2-10H,11H2,1H3/q2*+1.
What are the key properties of 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 558.70 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91306917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).