Cyclopentanone ethylene dithioketal
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Basic information
- CAS
176-39-6- Standard SMILES
C1CCC2(C1)SCCS2- InChIKey
PQILQFSSQOQLEJ-UHFFFAOYSA-N- Molecular formula
- C7H12S2
- Average molar mass
- 160.3 g/mol
- Monoisotopic mass
- 160.03804273
Names & identifiers
- Preferred name
- Cyclopentanone ethylene dithioketal
- IUPAC
- 1,4-dithiaspiro[4.4]nonane
- English name
- 1,4-Dithiaspiro[4.4]nonane(7CI,8CI,9CI)
- Molecular formula
- C7H12S2
- Molecular weight
- 160.3
Names & synonyms
1,4-dithiaspiro[4.4]nonaneCyclopentanone ethylene dithioketal1,4-DITHIASPIRO(4.4)NONANEBRN 0104401Cyclopentanone ethylene dithioacetalUNII-702C814QVJ702C814QVJDTXSID801700585-19-01-00212 (Beilstein Handbook Reference)RefChem:129871DTXCID9092549176-39-6
Show more names
Cyclopentanone ethane-1,2-diyl dithioacetal
1,4-Dithiaspiro[4.4]nonane(7CI,8CI,9CI)1,4-dithiaspiro[4.4]nonanSCHEMBL6057393AKOS006277673Q27265814
Database identifiers
- CAS
176-39-6- PubChem CID
- 9090
- DTXSID
DTXSID80170058- UNII
- 702C814QVJ
- Nikkaji
- J87.577E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97
Physicochemical properties
- Boiling point
- 107 °C · 107 °C(Press: 15 Torr)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- FDA UNII
- 702 C814QVJ · 702C814QVJ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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