1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-14,18-dione
Basic information
- CAS
63689-64-5- Standard SMILES
O=C1CSCC(=O)OCCOCCOCCOCCO1- InChIKey
ROUUIRZIVQNXCR-UHFFFAOYSA-N- Molecular formula
- C12H20O7S
- Average molar mass
- 308.35 g/mol
- Monoisotopic mass
- 308.09297415
Names & identifiers
- Preferred name
- 1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-14,18-dione
- IUPAC
- 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane-14,18-dione
- English name
- 2,6-Diketo-4-thia-18-crown-6
- Molecular formula
- C12H20O7S
- Molecular weight
- 308.35
Names & synonyms
63689-64-51,4,7,10,13-pentaoxa-16-thiacyclooctadecane-14,18-dioneNSC297857DTXSID00315848NSC-2978572,6-Diketo-4-thia-18-crown-6
Database identifiers
- CAS
63689-64-5- PubChem CID
- 326436
- DTXSID
DTXSID00315848
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 43.5 · 43.5-44.5 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
- Boiling point
- 181 °C · 181 °C(Press: 0.4 Torr)
- Density
- 1.154 · 1.154±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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