8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid

C9H13NO5S — CID 91493073

IUPAC8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid
SMILESO=C(O)C1CSC2(CCOCC2)N1C(=O)O
InChIInChI=1S/C9H13NO5S/c11-7(12)6-5-16-9(10(6)8(13)14)1-3-15-4-2-9/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyMGLHMAIDZXCGBL-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.67
Rot. Bonds1

About 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid

8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid (PubChem CID 91493073) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid
PubChem CID91493073
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid
SMILESO=C(O)C1CSC2(CCOCC2)N1C(=O)O
InChIInChI=1S/C9H13NO5S/c11-7(12)6-5-16-9(10(6)8(13)14)1-3-15-4-2-9/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyMGLHMAIDZXCGBL-UHFFFAOYSA-N
XLogP0.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid?
The IUPAC name of 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid (CID 91493073) is 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid.
What is the SMILES notation for 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid?
The canonical SMILES for 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid is O=C(O)C1CSC2(CCOCC2)N1C(=O)O.
What is the InChIKey of 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid?
The InChIKey is MGLHMAIDZXCGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c11-7(12)6-5-16-9(10(6)8(13)14)1-3-15-4-2-9/h6H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid?
8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1-thia-4-azaspiro[4.5]decane-3,4-dicarboxylic acid is sourced from PubChem (CID 91493073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).