1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide

C21H18O6S3 — CID 171533694

IUPAC1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide
SMILESO=S1(=O)COc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)OCS2
InChIInChI=1S/C7H6O3S.C7H6O2S.C7H6OS/c8-11(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/h1-4H,5H2;1-4H,5H2;1-4H,5H2
InChIKeyRFFZMJPSCHXCAR-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.08
Rot. Bonds

About 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide

1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide (PubChem CID 171533694) has the molecular formula C21H18O6S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide
PubChem CID171533694
Molecular FormulaC21H18O6S3
Molecular Weight462.57 g/mol
Exact Mass462.03
IUPAC Name1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide
SMILESO=S1(=O)COc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)OCS2
InChIInChI=1S/C7H6O3S.C7H6O2S.C7H6OS/c8-11(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/h1-4H,5H2;1-4H,5H2;1-4H,5H2
InChIKeyRFFZMJPSCHXCAR-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodithiole;1,3λ4-benzoxathiole 3-oxide
CID 144740044
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;3,4-dihydro-2H-1,4-benzoxazine;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157350991
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;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 158275157
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 157468410
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);1,3-dihydro-2-benzothiophene 2,2-dioxide;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;bis(2,3-dihydro-1-benzothiophene 1-oxide);2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;bis(2,3-dihydro-1H-indole);2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;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 159917083
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;4H-chromene;1,3-dihydro-2-benzofuran;bis(2,3-dihydro-1-benzofuran);1,3-dihydro-2-benzothiophene;bis(2,3-dihydro-1-benzothiophene);1,3-dihydro-2-benzothiophene 2,2-dioxide;bis(2,3-dihydro-1-benzothiophene 1,1-dioxide);1,3-dihydro-2-benzothiophene 2-oxide;bis(2,3-dihydro-1-benzothiophene 1-oxide);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indole);3,4-dihydro-1H-isochromene;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;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-tetrahydroisoquinoline;bis(1,2,3,4-tetrahydroquinoline)
CID 163791188
2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide;2,3-dihydro-1,4λ4-benzoxathiine 4-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1-methylidene-2,3-dihydro-1λ6,4λ6-benzodithiine 1,4,4-trioxide;1,2,3,4-tetrahydroquinoxaline
CID 160681902
(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine
CID 124710328
1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;2,3-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole 1,1-dioxide;2,3-dihydro-1,3-benzothiazole 1-oxide;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2-benzothiophene 2,2-dioxide;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,3-dihydro-2-benzothiophene 2-oxide;2,3-dihydro-1-benzothiophene 1-oxide;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-1H-isothiochromene;3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-1H-isothiochromene 2-oxide;3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide;3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide;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 1,1-dioxide;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide;1λ6,3λ6-benzodithiole 1,1,3,3-tetraoxide;1,2,3,4-tetrahydroquinoxaline
CID 159126245
1,4-benzoxathiin-2-one
CID 11744995
6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 139378814
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide (CID 171533694) is 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide is O=S1(=O)COc2ccccc21.O=S1COc2ccccc21.c1ccc2c(c1)OCS2.
What is the InChIKey of 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide?
The InChIKey is RFFZMJPSCHXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S.C7H6O2S.C7H6OS/c8-11(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/h1-4H,5H2;1-4H,5H2;1-4H,5H2.
What are the key properties of 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide?
1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide has a molecular weight of 462.57 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxathiole;1,3λ6-benzoxathiole 3,3-dioxide;1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 171533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).