2,3-dihydro-1,4-benzodithiine;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

C32H32O9S6 — CID 160607550

About 2,3-dihydro-1,4-benzodithiine;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

2,3-dihydro-1,4-benzodithiine;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 160607550) has the molecular formula C32H32O9S6 and a molecular weight of 753.00 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodithiine;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: 2,3-dihydro-1,4-benzodithiine;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: 160607550
• Molecular Formula: C32H32O9S6
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.04
• IUPAC Name: 2,3-dihydro-1,4-benzodithiine;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: O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C8H8O4S2.C8H8O3S.C8H8O2S.C8H8S2/c9-13(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;1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2
• InChIKey: RFBQYOPYBRZRMJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 137.95 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodithiine;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 2,3-dihydro-1,4-benzodithiine;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 160607550) is 2,3-dihydro-1,4-benzodithiine;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 2,3-dihydro-1,4-benzodithiine;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 2,3-dihydro-1,4-benzodithiine;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 O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.O=S1CCOc2ccccc21.c1ccc2c(c1)SCCS2.

What is the InChIKey of 2,3-dihydro-1,4-benzodithiine;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 RFBQYOPYBRZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S2.C8H8O3S.C8H8O2S.C8H8S2/c9-13(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;1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2.

What are the key properties of 2,3-dihydro-1,4-benzodithiine;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?

2,3-dihydro-1,4-benzodithiine;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 753.00 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodithiine;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 160607550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).