5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one

C5H7NO4S — CID 134811442

IUPAC5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2O1
InChIInChI=1S/C5H7NO4S/c7-5-6-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H,6,7)
InChIKeyYIVCNZGGUNBMBP-UHFFFAOYSA-N
MW177.18 g/mol
LogP-1.11
Rot. Bonds

About 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one

5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one (PubChem CID 134811442) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one
PubChem CID134811442
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one
SMILESO=C1NC2CS(=O)(=O)CC2O1
InChIInChI=1S/C5H7NO4S/c7-5-6-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H,6,7)
InChIKeyYIVCNZGGUNBMBP-UHFFFAOYSA-N
XLogP-1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one (CID 134811442) is 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one is O=C1NC2CS(=O)(=O)CC2O1.
What is the InChIKey of 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one?
The InChIKey is YIVCNZGGUNBMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c7-5-6-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H,6,7).
What are the key properties of 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one?
5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one has a molecular weight of 177.18 g/mol, XLogP of -1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 134811442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).