2-Thia-1,3,5,7-tetrazaadamantane, 2,2-dioxide
Basic information
- CAS
7020-51-1- Standard SMILES
O=S1(=O)N2CN3CN(C2)CN1C3- InChIKey
GIMJMQVYJORODJ-UHFFFAOYSA-N- Molecular formula
- C5H10N4O2S
- Average molar mass
- 190.23 g/mol
- Monoisotopic mass
- 190.05244675
Names & identifiers
- Preferred name
- 2-Thia-1,3,5,7-tetrazaadamantane, 2,2-dioxide
- IUPAC
- 2λ6-thia-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane 2,2-dioxide
Names & synonyms
2-Thia-1,3,5,7-tetrazaadamantane, 2,2-dioxide7020-51-1DTXSID30220471RefChem:1064829DTXCID30142962NSC160127C5H10N4O2SPentamethylenetetramine sulfoneNSC 160127BRN 0012323CHEMBL1993050SCHEMBL11586299
Show more names
2-Thia-1,3,5,7-tetrazatricyclo(3.3.1.1(sup 3,7))decane, 2,2-dioxideNSC-160127NCI60_0011862-Thia-1,5,7-tetraazaadamantane, 2,2-dioxide2-Thia-1,3,5,7-tetraazaadamantane, 2,2-dioxide2-Thia-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane 2,2-dioxide2lambda~6~-Thia-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane-2,2-dione
Database identifiers
- CAS
7020-51-1- PubChem CID
- 64164
- DTXSID
DTXSID30220471- ChEMBL
CHEMBL1993050
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
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Compound notes
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