Basic information
- CAS
132958-69-1- Standard SMILES
C=CC[S+]1CCC23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13- InChIKey
GIOLDLCQWZJHCJ-NWMXVAIHSA-O- Molecular formula
- C19H25OS+
- Average molar mass
- 301.5 g/mol
- Monoisotopic mass
- 301.16261159
Overview
opiate alkaloid; structure given in first source
Names & identifiers
- Preferred name
- S-Allyl-3-hydroxy-17-thioniamorphinan
- IUPAC
- (9R,10R)-17-prop-2-enyl-17-thioniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
- English name
- S-allyl-3-hydroxy-17-thioniamorphinan
- Molecular weight
- 0
Names & synonyms
SAHTMS-Allyl-3-hydroxy-17-thioniamorphinan132958-69-1RefChem:180630DTXSID20927881(9R,10R)-17-prop-2-enyl-17-thioniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol(10R,10aR)-6-Hydroxy-11-(prop-2-en-1-yl)-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epithioethano)phenanthren-11-ium6-Hydroxy-11-(prop-2-en-1-yl)-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epithioethano)phenanthren-11-ium
Database identifiers
- CAS
132958-69-1- PubChem CID
- 5487397
- DTXSID
DTXSID20927881
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 1
- Complexity
- 408
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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