8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate

C36H30N2O4S3+2 — CID 91330361

IUPAC8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate
SMILESCSC(=S)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO3S.C16H14NOS2/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-20-16(19)14-9-5-6-12-10-17(11-18-15(12)14)13-7-3-2-4-8-13/h1-14H,15H2;2-10H,11H2,1H3/q2*+1
InChIKeyOZEDVDLCUQNVJE-UHFFFAOYSA-N
MW650.85 g/mol
LogP7.47
Rot. Bonds5

About 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate

8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate (PubChem CID 91330361) has the molecular formula C36H30N2O4S3+2 and a molecular weight of 650.85 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate
PubChem CID91330361
Molecular FormulaC36H30N2O4S3+2
Molecular Weight650.85 g/mol
Exact Mass650.14
IUPAC Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate
SMILESCSC(=S)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO3S.C16H14NOS2/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-20-16(19)14-9-5-6-12-10-17(11-18-15(12)14)13-7-3-2-4-8-13/h1-14H,15H2;2-10H,11H2,1H3/q2*+1
InChIKeyOZEDVDLCUQNVJE-UHFFFAOYSA-N
XLogP7.47
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate?
The IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate (CID 91330361) is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate.
What is the SMILES notation for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate?
The canonical SMILES for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate is CSC(=S)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate?
The InChIKey is OZEDVDLCUQNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO3S.C16H14NOS2/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-20-16(19)14-9-5-6-12-10-17(11-18-15(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-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate?
8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate has a molecular weight of 650.85 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate is sourced from PubChem (CID 91330361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).