1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide

C92H107N7O16S11 — CID 163839094

About 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (PubChem CID 163839094) has the molecular formula C92H107N7O16S11 and a molecular weight of 1919.64 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
• PubChem CID: 163839094
• Molecular Formula: C92H107N7O16S11
• Molecular Weight: 1919.64 g/mol
• Exact Mass: 1917.47
• IUPAC Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
• SMILES: C1CC2(C1)CNC2.C1CN2CCOCC2CN1.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1CCNc2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)CNS2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C8H9NO2S.C8H9NOS.C8H9NS.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C6H11N/c10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;9-13(10)5-6-14(11,12)8-4-2-1-3-7(8)13;9-12(10)6-5-11-7-3-1-2-4-8(7)12;9-11-6-5-10-7-3-1-2-4-8(7)11;3*1-2-4-8-7(3-1)9-5-6-10-8;1-2-9-3-4-10-6-7(9)5-8-1;1-2-4-7-6(3-1)5-8-9-7;1-2-6(3-1)4-7-5-6/h1-4,9H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;7H,1-5H2
• InChIKey: OKIJADAWYDBDKL-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 301.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.64
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?

The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (CID 163839094) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide.

What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?

The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is C1CC2(C1)CNC2.C1CN2CCOCC2CN1.O=S1(=O)CCNc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1CCNc2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)CNS2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.

What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?

The InChIKey is OKIJADAWYDBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S.C8H9NOS.C8H9NS.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C6H11N/c10-12(11)6-5-9-7-3-1-2-4-8(7)12;10-11-6-5-9-7-3-1-2-4-8(7)11;1-2-4-8-7(3-1)9-5-6-10-8;9-13(10)5-6-14(11,12)8-4-2-1-3-7(8)13;9-12(10)6-5-11-7-3-1-2-4-8(7)12;9-11-6-5-10-7-3-1-2-4-8(7)11;3*1-2-4-8-7(3-1)9-5-6-10-8;1-2-9-3-4-10-6-7(9)5-8-1;1-2-4-7-6(3-1)5-8-9-7;1-2-6(3-1)4-7-5-6/h1-4,9H,5-6H2;1-4,9H,5-6H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;7H,1-5H2.

What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide has a molecular weight of 1919.64 g/mol, XLogP of 14.96, 0 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 163839094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).