Basic information
- CAS
4720-67-6- Standard SMILES
c1ccc(CSC(SCc2ccccc2)c2ccc3c(c2)OCO3)cc1- InChIKey
KWUQLYZNZIXVAZ-UHFFFAOYSA-N- Molecular formula
- C22H20O2S2
- Average molar mass
- 380.5 g/mol
- Monoisotopic mass
- 380.09047222
Names & identifiers
- Preferred name
- Piperonal, dibenzylmercaptal
- IUPAC
- 5-[bis(benzylsulfanyl)methyl]-1,3-benzodioxole
- English name
- Piperonal, dibenzyl mercaptal
- Molecular formula
- C22H20O2S2
- Molecular weight
- 380.52
Names & synonyms
Piperonal, dibenzylmercaptal4720-67-6BRN 1328570DTXSID601970665-19-04-00233 (Beilstein Handbook Reference)RefChem:373531DTXCID70119557Piperonal, dibenzyl mercaptalNSC6591605-[bis(benzylsulfanyl)methyl]-1,3-benzodioxole5-[bis(benzylsulfanyl)methyl]-2H-1,3-benzodioxoleCHEMBL1993132
Show more names
5-[bis(benzylthio)methyl]-1,3-benzodioxole1,3-Benzodioxole, 5-[bis[(phenylmethyl)thio]methyl]-5-[bis(phenylmethylsulfanyl)methyl]-1,3-benzodioxole
NSC-659160NCI60_0208285-(Bis(benzylthio)methyl)-1,3-benzodioxole
Database identifiers
- CAS
4720-67-6- PubChem CID
- 199668
- DTXSID
DTXSID60197066- ChEMBL
CHEMBL1993132- Nikkaji
- J83.637K
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Boiling point
- 513.9 · 513.9±50.0 °C(Predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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