2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide

C24H24O7S5 — CID 157124121

IUPAC2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
SMILESO=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.c1ccc2c(c1)SCCS2
InChIInChI=1S/C8H8O4S2.C8H8O3S.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;1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2
InChIKeyAIHXKGXGNDMZLW-UHFFFAOYSA-N
MW584.78 g/mol
LogP3.98
Rot. Bonds

About 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (PubChem CID 157124121) has the molecular formula C24H24O7S5 and a molecular weight of 584.78 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
PubChem CID157124121
Molecular FormulaC24H24O7S5
Molecular Weight584.78 g/mol
Exact Mass584.01
IUPAC Name2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide
SMILESO=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.c1ccc2c(c1)SCCS2
InChIInChI=1S/C8H8O4S2.C8H8O3S.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;1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2;1-4H,5-6H2;1-4H,5-6H2
InChIKeyAIHXKGXGNDMZLW-UHFFFAOYSA-N
XLogP3.98
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide with MolForge

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Related Compounds

Phenoxathiin, 10,10-dioxide
CID 70369
2,3-Dihydro-1,4lambda6-benzoxathiine-4,4-dione
CID 21075455
1-(Benzenesulfonyl)phenoxathiine 10,10-dioxide
CID 10595448
1-Methylsulfanylphenoxathiine 10,10-dioxide
CID 10755066
1-Phenylsulfanylphenoxathiine 10,10-dioxide
CID 10854648
10-Phenylphenoxathiin-10-ium;trifluoromethanesulfonate
CID 139049577
10-(4-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436436
10-(2-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436438
10-(4-methoxy-3-(methylsulfonyl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436440
1-Thianthren-1-yloxythianthrene
CID 167435101
(2-Butoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23132901
(2-Butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224

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-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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide (CID 157124121) is 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;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-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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is O=S1(=O)CCOc2ccccc21.O=S1(=O)CCS(=O)(=O)c2ccccc21.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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide?
The InChIKey is AIHXKGXGNDMZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S2.C8H8O3S.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;1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,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-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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide has a molecular weight of 584.78 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 9 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-1λ6,4λ6-benzodithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 157124121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).