Basic information
- CAS
72771-00-7- Standard SMILES
CC1SC(C)C1=O- InChIKey
RMZOERUZYCSGRZ-UHFFFAOYSA-N- Molecular formula
- C5H8OS
- Average molar mass
- 116.18 g/mol
- Monoisotopic mass
- 116.02958605
Names & identifiers
- Preferred name
- 2,4-Dimethylthietan-3-one
- IUPAC
- 2,4-dimethylthietan-3-one
Names & synonyms
2,4-dimethylthietan-3-oneDTXSID4033112372771-00-7RefChem:246651DTXCID90282217NSC370096NSC-3700962,4-Anhydro-1,5-dideoxy-2-thiopent-3-ulose
Database identifiers
- CAS
72771-00-7- PubChem CID
- 435448
- DTXSID
DTXSID40331123
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 90.3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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