3-((11-Ethyl-12-(4-hydroxyphenyl)-6H-dibenzo(b,f)thiocin-3-yl)oxy)1,2-propanediol
Basic information
- CAS
85864-54-6- Standard SMILES
CC/C1=C(\c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2SCc2ccccc21- InChIKey
CNRYVGFMLOYJPF-ROMGYVFFSA-N- Molecular formula
- C26H26O4S
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.15518048
Names & identifiers
- Preferred name
- 3-((11-Ethyl-12-(4-hydroxyphenyl)-6H-dibenzo(b,f)thiocin-3-yl)oxy)1,2-propanediol
- IUPAC
- 3-[[(11Z)-11-ethyl-12-(4-hydroxyphenyl)-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol
Names & synonyms
TLA0QJD1NYUNII-TLA0QJD1NY3-((11-Ethyl-12-(4-hydroxyphenyl)-6H-dibenzo(b,f)thiocin-3-yl)oxy)1,2-propanediol85864-54-61,2-Propanediol, 3-((11-ethyl-12-(p-hydroxyphenyl)-6H-dibenzo(b,f)thiocin-3-yl)oxy)-, hemihydrateCHEMBL278888Q272900141,2-PROPANEDIOL, 3-((11-ETHYL-12-(4-HYDROXYPHENYL)-6H-DIBENZO(B,F)THIOCIN-3-YL)OXY)-1,2-PROPANEDIOL, 3-((11-ETHYL-12-(P-HYDROXYPHENYL)-6H-DIBENZO(B,F)THIOCIN-3-YL)OXY)-
Database identifiers
- CAS
85864-54-6- PubChem CID
- 3070127
- ChEMBL
CHEMBL278888- UNII
- TLA0QJD1NY
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 600
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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