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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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).