Basic information
- CAS
63938-35-2- Standard SMILES
O=C1c2ccccc2C(=O)N1CCSCCSCCN1C(=O)c2ccccc2C1=O- InChIKey
ZPFJVFACRJSQPC-UHFFFAOYSA-N- Molecular formula
- C22H20N2O4S2
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.08644947
Names & identifiers
- Preferred name
- Ethane, 1,2-bis(beta-(phthalimido)ethylthio)-
- IUPAC
- 2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]isoindole-1,3-dione
- English name
- 1,2-Bis[2-(1,3-dioxoisoindolin-2-yl)ethylthio]ethane
- Molecular formula
- C22H20N2O4S2
- Molecular weight
- 440.54
Names & synonyms
ETHANE, 1,2-BIS(beta-(PHTHALIMIDO)ETHYLTHIO)-63938-35-2BRN 03535481,2-Bis(beta-(phthalimido)ethylthio)ethaneDTXSID502137694-21-00-05069 (Beilstein Handbook Reference)NSC 77416RefChem:339989DTXCID30136260NSC774161,2-Bis[2-(1,3-dioxoisoindolin-2-yl)ethylthio]ethaneZPFJVFACRJSQPC-UHFFFAOYSA-N
Show more names
1H-Isoindole-1,3(2H)-dione, 2,2'-[1,2-ethanediylbis(thio-2,1-ethanediyl)]bis- (9CI)
NSC-774161H-Isoindole-1,3(2H)-dione, 2,2'-[1,2-ethanediylbis(thio-2,1-ethanediyl)]bis-DB-2910071H-Isoindole-1, 2,2'-[1,2-ethanediylbis(thio-2,1-ethanediyl)]bis-2,2'-[ethane-1,2-diylbis(sulfanediylethane-2,1-diyl)]bis(1H-isoindole-1,3(2H)-dione)2,2'-[Ethane-1,2-diylbis(sulfanediylethane-2,1-diyl)]di(1H-isoindole-1,3(2H)-dione)
Database identifiers
- CAS
63938-35-2- PubChem CID
- 45576
- DTXSID
DTXSID50213769- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Melting point
- 154 °C · 154 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 641.4 · 641.4±45.0 °C(Predicted)
- Density
- 1.408 · 1.408±0.06 g/cm3(Predicted)
- pka
- -1.94 · -1.94±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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