1,3-Propanediol, 2,2-diethyl-, cyclic sulfite (ester)
Basic information
- CAS
3670-86-8- Standard SMILES
CCC1(CC)COS(=O)OC1- InChIKey
UXFYZUYHEIMPHD-UHFFFAOYSA-N- Molecular formula
- C7H14O3S
- Average molar mass
- 178.25 g/mol
- Monoisotopic mass
- 178.06636548
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2,2-diethyl-, cyclic sulfite (ester)
- IUPAC
- 5,5-diethyl-1,3,2-dioxathiane 2-oxide
Names & synonyms
3670-86-81,3-Propanediol, 2,2-diethyl-, cyclic sulfite (ester)DTXSID40190156RefChem:1052999DTXCID501126475,5-diethyl-[1,3,2]dioxathiane 2-oxideBRN 19375831,3,2-Dioxathiane, 5,5-diethyl-, 2-oxide2,2-Diethyl-1,3-propanediol cyclic sulfite (ester)SCHEMBL2158721UXFYZUYHEIMPHD-UHFFFAOYSA-N5,5-Diethyl-1,3,2lambda~4~-dioxathian-2-one
Database identifiers
- CAS
3670-86-8- PubChem CID
- 199074
- DTXSID
DTXSID40190156
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
3 records
Compound notes
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