17-beta-(Methylthio)estra-1,3,5(10)-trien-3-ol
Basic information
- CAS
108619-67-6- Standard SMILES
CS[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C- InChIKey
HKULWYSNQPZVSM-GFEQUFNTSA-N- Molecular formula
- C19H26OS
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.17043662
Names & identifiers
- Preferred name
- 17-beta-(Methylthio)estra-1,3,5(10)-trien-3-ol
- IUPAC
- (8R,9S,13S,14S,17S)-13-methyl-17-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Names & synonyms
108619-67-6NSC1691917-beta-(Methylthio)estra-1,3,5(10)-trien-3-olBRN 3144758ESTRA-1,3,5(10)-TRIEN-3-OL, 17-beta-(METHYLTHIO)-NSC-16919
Database identifiers
- CAS
108619-67-6- PubChem CID
- 226472
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 397
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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