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

C141H155N5O26S17 — CID 157495958

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

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (PubChem CID 157495958) has the molecular formula C141H155N5O26S17 and a molecular weight of 2880.94 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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• PubChem CID: 157495958
• Molecular Formula: C141H155N5O26S17
• Molecular Weight: 2880.94 g/mol
• Exact Mass: 2877.62
• IUPAC Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline
• SMILES: C1CC2(C1)CNC2.C1CN2CCOCC2CN1.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCc2ccccc21.O=S1CCOc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CNS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2
• InChI: InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6S2.C6H11N/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;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;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7;1-2-6(3-1)4-7-5-6/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;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;1-4H,5H2;1-4H,5H2;1-4H,5H2;1-4H,5H2;7H,1-5H2
• InChIKey: BXVKOWMBKUQXEL-UHFFFAOYSA-N
• XLogP: 25.58
• TPSA: 424.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2880.94
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline (CID 157495958) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline.

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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is C1CC2(C1)CNC2.C1CN2CCOCC2CN1.O=S1(=O)CCCc2ccccc21.O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1(=O)COc2ccccc21.O=S1(=O)CS(=O)(=O)c2ccccc21.O=S1CCCc2ccccc21.O=S1CCOc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CNS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.c1ccc2c(c1)SCS2.

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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

The InChIKey is BXVKOWMBKUQXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H10O2S.C9H10OS.C9H10O.C9H10S.C8H8O4S2.C8H8O3S.C8H8O2S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C7H6O4S2.C7H6O3S.C7H6O2S.C7H6S2.C6H11N/c1-2-6-9-8(4-1)5-3-7-10-9;10-12(11)7-3-5-8-4-1-2-6-9(8)12;10-11-7-3-5-8-4-1-2-6-9(8)11;2*1-2-6-9-8(4-1)5-3-7-10-9;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;8-12(9)5-13(10,11)7-4-2-1-3-6(7)12;8-11(9)5-10-6-3-1-2-4-7(6)11;8-10-5-9-6-3-1-2-4-7(6)10;1-2-4-7-6(3-1)8-5-9-7;1-2-6(3-1)4-7-5-6/h1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;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;1-4H,5H2;1-4H,5H2;1-4H,5H2;1-4H,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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline?

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azaspiro[3.3]heptane;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline has a molecular weight of 2880.94 g/mol, XLogP of 25.58, 0 rotatable bonds, 4 hydrogen bond donors, and 38 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;1,3-benzodithiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;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;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;3,4-dihydro-2H-thiochromene 1-oxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157495958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).