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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene

C62H76N4O5S5 — CID 161377075

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene (PubChem CID 161377075) has the molecular formula C62H76N4O5S5 and a molecular weight of 1117.65 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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene.

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
• PubChem CID: 161377075
• Molecular Formula: C62H76N4O5S5
• Molecular Weight: 1117.65 g/mol
• Exact Mass: 1116.44
• 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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
• SMILES: C1CC2(C1)CNC2.C1CN2CCOCC2CN1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CNS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C9H10O.C9H10S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C6H11N/c2*1-2-6-9-8(4-1)5-3-7-10-9;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/h2*1-2,4,6H,3,5,7H2;3*1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;7H,1-5H2
• InChIKey: VRFFVFHGMQGURK-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 85.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.65
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene (CID 161377075) 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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene.

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene is C1CC2(C1)CNC2.C1CN2CCOCC2CN1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CNS2.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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?

The InChIKey is VRFFVFHGMQGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10S.C8H8O2.C8H8OS.C8H8S2.C7H14N2O.C7H7NS.C6H11N/c2*1-2-6-9-8(4-1)5-3-7-10-9;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/h2*1-2,4,6H,3,5,7H2;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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?

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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene has a molecular weight of 1117.65 g/mol, XLogP of 13.10, 0 rotatable bonds, 3 hydrogen bond donors, and 14 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;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 161377075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).