1,3-Propanediol, 2-ethyl-2-phenyl-, cyclic sulfite (ester)
Basic information
- CAS
3670-89-1- Standard SMILES
CCC1(c2ccccc2)COS(=O)OC1- InChIKey
TWHCKQVNTIYKSJ-UHFFFAOYSA-N- Molecular formula
- C11H14O3S
- Average molar mass
- 226.29 g/mol
- Monoisotopic mass
- 226.06636548
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-ethyl-2-phenyl-, cyclic sulfite (ester)
- IUPAC
- 5-ethyl-5-phenyl-1,3,2-dioxathiane 2-oxide
Names & synonyms
BRN 19674781,3,2-Dioxathiane, 5-ethyl-5-phenyl-, 2-oxide1,3-Propanediol, 2-ethyl-2-phenyl-, cyclic sulfite (ester)3670-89-12-Ethyl-2-phenyl-1,3-propanediol cyclic sulfite (ester)DTXSID20190159RefChem:219651DTXCID801126505-Ethyl-5-phenyl-1,3,2lambda~4~-dioxathian-2-one
Database identifiers
- CAS
3670-89-1- PubChem CID
- 199077
- DTXSID
DTXSID20190159
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 226
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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