bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid

C14H24N2O8S2 — CID 112758336

IUPACbis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid
SMILESO=C(O)C(=O)O.O=S1(=O)CC2(CCNC2)C1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/2C6H11NO2S.C2H2O4/c2*8-10(9)4-6(5-10)1-2-7-3-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)
InChIKeyFPEDGLKYZRJTEI-UHFFFAOYSA-N
MW412.49 g/mol
LogP-2.06
Rot. Bonds

About bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid

bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid (PubChem CID 112758336) has the molecular formula C14H24N2O8S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid.

Molecular Properties

Compound Namebis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid
PubChem CID112758336
Molecular FormulaC14H24N2O8S2
Molecular Weight412.49 g/mol
Exact Mass412.10
IUPAC Namebis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid
SMILESO=C(O)C(=O)O.O=S1(=O)CC2(CCNC2)C1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/2C6H11NO2S.C2H2O4/c2*8-10(9)4-6(5-10)1-2-7-3-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)
InChIKeyFPEDGLKYZRJTEI-UHFFFAOYSA-N
XLogP-2.06
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(8,8-difluoro-2-azaspiro[4.5]decane);oxalic acid
CID 127263576
bis(8-oxa-2-azaspiro[4.5]decane);oxalic acid
CID 90645632
2-oxa-7-azaspiro[4.4]nonane;oxalic acid
CID 171322884
2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 175831728
2λ6-thia-8-azaspiro[5.5]undecane 2,2-dioxide;hydrochloride
CID 155487187
bis(8,11-dioxa-3-azadispiro[4.1.47.35]tetradecane);oxalic acid
CID 127263574
6-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 90185681
(5R,8R)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 96850483
2,8-diazaspiro[4.5]decane;ethane
CID 143048064
2,7-diazaspiro[3.4]octane;ethane
CID 143687523
2-oxa-8-azaspiro[4.5]decane;oxalic acid
CID 71464355
2,7-diazaspiro[3.4]octane;ethane
CID 171068778

Frequently Asked Questions

What is the IUPAC name of bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid?
The IUPAC name of bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid (CID 112758336) is bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid.
What is the SMILES notation for bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid?
The canonical SMILES for bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid is O=C(O)C(=O)O.O=S1(=O)CC2(CCNC2)C1.O=S1(=O)CC2(CCNC2)C1.
What is the InChIKey of bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid?
The InChIKey is FPEDGLKYZRJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11NO2S.C2H2O4/c2*8-10(9)4-6(5-10)1-2-7-3-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6).
What are the key properties of bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid?
bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid has a molecular weight of 412.49 g/mol, XLogP of -2.06, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide);oxalic acid is sourced from PubChem (CID 112758336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).