4-Phenylthio-1,4-androstadiene-3,17-dione
Basic information
- CAS
164080-14-2- Standard SMILES
C[C@]12C=CC(=O)C(Sc3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
MMYLCMINTKNPSR-BKCLIDBKSA-N- Molecular formula
- C25H28O2S
- Average molar mass
- 392.6 g/mol
- Monoisotopic mass
- 392.18100131
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Phenylthio-1,4-androstadiene-3,17-dione
- IUPAC
- (8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
- English name
- 4-phenylthio-1,4-androstadiene-3,17-dione
- Molecular formula
- C25H28O2S
- Molecular weight
- 392.55
Names & synonyms
4,6-Ptadd164080-14-24-Phenylthio-1,4-androstadiene-3,17-dione4-TP-1,4-Add4-Thiophenyl-1,4-androstadiene-3,17-dioneRefChem:100381CHEMBL3752288DTXSID109369024-(Phenylsulfanyl)androsta-1,4-diene-3,17-dioneAndrosta-1,4-diene-3,17-dione, 4-(phenylthio)- (9CI)
Database identifiers
- CAS
164080-14-2- PubChem CID
- 190972
- DTXSID
DTXSID10936902- ChEMBL
CHEMBL3752288- Nikkaji
- J683.071D
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 759
Physicochemical properties
- Boiling point
- 562 · 562.0±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
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Related reactions
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Compound notes
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