[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione

C8H2O4S2 — CID 18785234

IUPAC[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
SMILESO=c1oc2cc3oc(=O)sc3cc2s1
InChIInChI=1S/C8H2O4S2/c9-7-11-3-1-4-6(2-5(3)13-7)14-8(10)12-4/h1-2H
InChIKeyDIPYFGOCHHTOQQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.02
Rot. Bonds

About [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione

[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione (PubChem CID 18785234) has the molecular formula C8H2O4S2 and a molecular weight of 226.23 g/mol. Its IUPAC name is [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione.

Molecular Properties

Compound Name[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
PubChem CID18785234
Molecular FormulaC8H2O4S2
Molecular Weight226.23 g/mol
Exact Mass225.94
IUPAC Name[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
SMILESO=c1oc2cc3oc(=O)sc3cc2s1
InChIInChI=1S/C8H2O4S2/c9-7-11-3-1-4-6(2-5(3)13-7)14-8(10)12-4/h1-2H
InChIKeyDIPYFGOCHHTOQQ-UHFFFAOYSA-N
XLogP2.02
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione?
The IUPAC name of [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione (CID 18785234) is [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione.
What is the SMILES notation for [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione?
The canonical SMILES for [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione is O=c1oc2cc3oc(=O)sc3cc2s1.
What is the InChIKey of [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione?
The InChIKey is DIPYFGOCHHTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2O4S2/c9-7-11-3-1-4-6(2-5(3)13-7)14-8(10)12-4/h1-2H.
What are the key properties of [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione?
[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione has a molecular weight of 226.23 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione is sourced from PubChem (CID 18785234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).