5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one

C5H6O5S — CID 89314151

IUPAC5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one
SMILESO=C1OC2CS(=O)(=O)CC2O1
InChIInChI=1S/C5H6O5S/c6-5-9-3-1-11(7,8)2-4(3)10-5/h3-4H,1-2H2
InChIKeyASNHFBGCAVGTQD-UHFFFAOYSA-N
MW178.16 g/mol
LogP-0.68
Rot. Bonds

About 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one

5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one (PubChem CID 89314151) has the molecular formula C5H6O5S and a molecular weight of 178.16 g/mol. Its IUPAC name is 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one.

Molecular Properties

Compound Name5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one
PubChem CID89314151
Molecular FormulaC5H6O5S
Molecular Weight178.16 g/mol
Exact Mass177.99
IUPAC Name5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one
SMILESO=C1OC2CS(=O)(=O)CC2O1
InChIInChI=1S/C5H6O5S/c6-5-9-3-1-11(7,8)2-4(3)10-5/h3-4H,1-2H2
InChIKeyASNHFBGCAVGTQD-UHFFFAOYSA-N
XLogP-0.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one?
The IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one (CID 89314151) is 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one.
What is the SMILES notation for 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one?
The canonical SMILES for 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one is O=C1OC2CS(=O)(=O)CC2O1.
What is the InChIKey of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one?
The InChIKey is ASNHFBGCAVGTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5S/c6-5-9-3-1-11(7,8)2-4(3)10-5/h3-4H,1-2H2.
What are the key properties of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one?
5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one has a molecular weight of 178.16 g/mol, XLogP of -0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 89314151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).