9-Chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene 10,10-dioxide
Basic information
- CAS
33800-84-9- Standard SMILES
O=S1(=O)CC23CC=CCC2(CC=CC3)C1Cl- InChIKey
BWNCZALTXQSFOM-UHFFFAOYSA-N- Molecular formula
- C12H15ClO2S
- Average molar mass
- 258.76 g/mol
- Monoisotopic mass
- 258.0481286
Names & identifiers
- Preferred name
- 9-Chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene 10,10-dioxide
- IUPAC
- 11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
- English name
- 4a,8a-(Methanothiomethano)naphthalene, 9-chloro-1,4,5,8-tetrahydro-, 10,10-dioxide
- Molecular formula
- C12H15ClO2S
- Molecular weight
- 258.76
Names & synonyms
33800-84-99-chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene 10,10-dioxideNSC135305DTXSID30300186RCL T169595RCL T182435AKOS024321443NSC-1353059-Chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene-10,10-dione4a,8a-(Methanothiomethano)naphthalene, 9-chloro-1,4,5,8-tetrahydro-, 10,10-dioxide
Database identifiers
- CAS
33800-84-9- PubChem CID
- 282135
- DTXSID
DTXSID30300186
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 452
Physicochemical properties
- Boiling point
- 456.3 · 456.3±45.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
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Compound notes
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