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

C42H44O4S4 — CID 158886700

IUPAC2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
SMILESc1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2
InChIInChI=1S/C9H10O.C9H10S.C8H8O2.C8H8OS.C8H8S2/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/h2*1-2,4,6H,3,5,7H2;3*1-4H,5-6H2
InChIKeyJDSJPESBICQWQE-UHFFFAOYSA-N
MW741.08 g/mol
LogP11.25
Rot. Bonds

About 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene

2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene (PubChem CID 158886700) has the molecular formula C42H44O4S4 and a molecular weight of 741.08 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
PubChem CID158886700
Molecular FormulaC42H44O4S4
Molecular Weight741.08 g/mol
Exact Mass740.21
IUPAC Name2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene
SMILESc1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2
InChIInChI=1S/C9H10O.C9H10S.C8H8O2.C8H8OS.C8H8S2/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/h2*1-2,4,6H,3,5,7H2;3*1-4H,5-6H2
InChIKeyJDSJPESBICQWQE-UHFFFAOYSA-N
XLogP11.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine
CID 157405018
2,3-Dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide;2,3-dihydro-1lambda6,4lambda6-benzodithiine 1,1,4,4-tetraoxide
CID 157385352
1-(3-Methyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-triphenylen-2-ylphenyl)phenoxathiine;1-(4-triphenylen-2-ylphenyl)thianthrene
CID 157503641
1-(3-Methyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-methyl-5-triphenylen-2-ylphenyl)phenoxathiine;bis(1-(3-triphenylen-2-ylphenyl)phenoxathiine);1-(4-triphenylen-2-ylphenyl)thianthrene
CID 157564175
(4-Tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-dibenzo-p-dioxin-1-yl-diphenylsilane;[4-tert-butyl-3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane;(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-phenoxathiin-4-yl-diphenylsilane;(4-tert-butyl-3-thianthren-1-ylphenyl)-diphenyl-thianthren-1-ylsilane
CID 157712249
(4-Tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-dibenzo-p-dioxin-1-yl-diphenylsilane;[3-tert-butyl-4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane;(3-tert-butyl-4-phenoxathiin-4-ylphenyl)-phenoxathiin-4-yl-diphenylsilane;(3-tert-butyl-4-thianthren-1-ylphenyl)-diphenyl-thianthren-1-ylsilane
CID 158724899
2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene
CID 159181286
2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4lambda4-benzoxathiine 4-oxide;2,3-dihydro-1lambda6,4lambda6-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
CID 159369473
1-(3-Methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
CID 159636870
2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;1,2,3,4-tetrahydronaphthalene
CID 159647113
dibenzo-p-dioxin;phenoxathiine;9H-thioxanthene;9H-xanthene
CID 160445333
dibenzo-p-dioxin;9,10-dihydroanthracene;thianthrene;bis(9H-thioxanthene)
CID 161662495

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene (CID 158886700) is 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene is c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?
The InChIKey is JDSJPESBICQWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10S.C8H8O2.C8H8OS.C8H8S2/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/h2*1-2,4,6H,3,5,7H2;3*1-4H,5-6H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene?
2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene has a molecular weight of 741.08 g/mol, XLogP of 11.25, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 158886700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).