5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid

C6H7NO5S — CID 102567552

IUPAC5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CS(=O)(=O)CC12
InChIInChI=1S/C6H7NO5S/c8-6(9)5-3-1-13(10,11)2-4(3)12-7-5/h3-4H,1-2H2,(H,8,9)
InChIKeyOFQTVRVEZKDMKD-UHFFFAOYSA-N
MW205.19 g/mol
LogP-1.13
Rot. Bonds1

About 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid

5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid (PubChem CID 102567552) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
PubChem CID102567552
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CS(=O)(=O)CC12
InChIInChI=1S/C6H7NO5S/c8-6(9)5-3-1-13(10,11)2-4(3)12-7-5/h3-4H,1-2H2,(H,8,9)
InChIKeyOFQTVRVEZKDMKD-UHFFFAOYSA-N
XLogP-1.13
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-(methylsulfonylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 97626616
(5R)-5-(methylsulfonylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 97626617
(5S)-5-(ethylsulfonylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 97626618
(5R)-5-(ethylsulfonylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 97626619
ethyl (3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylate
CID 97629192
ethyl (3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylate
CID 97629193
ethyl (3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylate
CID 97629194
ethyl (3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylate
CID 97629195
(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 97629196
(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 97629197
(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 97629198
(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
CID 97629199

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid (CID 102567552) is 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid is O=C(O)C1=NOC2CS(=O)(=O)CC12.
What is the InChIKey of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The InChIKey is OFQTVRVEZKDMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c8-6(9)5-3-1-13(10,11)2-4(3)12-7-5/h3-4H,1-2H2,(H,8,9).
What are the key properties of 5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid has a molecular weight of 205.19 g/mol, XLogP of -1.13, 1 rotatable bonds, 1 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][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 102567552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).