Thioflavin
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Basic information
- CAS
5961-99-9- Standard SMILES
c1ccc(C2CCc3ccccc3S2)cc1- InChIKey
NRYGFMAOIPXXBW-UHFFFAOYSA-N- Molecular formula
- C15H14S
- Average molar mass
- 226.3 g/mol
- Monoisotopic mass
- 226.08162162
Names & identifiers
- Preferred name
- Thioflavin
- IUPAC
- 2-phenyl-3,4-dihydro-2H-thiochromene
- English name
- 2-phenylthiochroman
- Molecular formula
- C15H14S
- Molecular weight
- 226.34
Names & synonyms
THIOFLAVIN2-phenyl-3,4-dihydro-2H-thiochromene5961-99-9DTXSID20894766RefChem:897798DTXCID901324329thioflavan2-phenyl-3,4-dihydro-2H-1-benzothiopyran2-PHENYLTHIOCHROMANSCHEMBL44650NRYGFMAOIPXXBW-UHFFFAOYSA-NRYGFMAOIPXXBW-UHFFFAOYSA-N
Show more names
2H-1-Benzothiopyran, 3,4-dihydro-2-phenyl-
DB-314314InChI=1/C15H14S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2
Database identifiers
- CAS
5961-99-9- PubChem CID
- 22251
- DTXSID
DTXSID20894766- Nikkaji
- J625.033E
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 219
Related reactions
1 records
Compound notes
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