Basic information
- CAS
5512-70-9- Standard SMILES
O=C1CSCCO1- InChIKey
NTQWRATXYSFYJX-UHFFFAOYSA-N- Molecular formula
- C4H6O2S
- Average molar mass
- 118.16 g/mol
- Monoisotopic mass
- 118.00885043
Names & identifiers
- Preferred name
- 1,4-Oxathian-2-one
- IUPAC
- 1,4-oxathian-2-one
- English name
- 1,4-Oxathian-2-one
- Molecular formula
- C4H6O2S
- Molecular weight
- 118.15
Names & synonyms
1,4-Oxathian-2-one5512-70-9DTXSID70325792Acetic acid, [(2-hydroxyethyl)thio]-, .delta.-lactoneRefChem:73370DTXCID80276908Acetic acid, ((2-hydroxyethyl)thio)-, delta-lactoneInChI=1/C4H6O2S/c5-4-3-7-2-1-6-4/h1-3HNTQWRATXYSFYJX-UHFFFAOYSA-NNSC518318tetrahydro-4-thiapyroneSCHEMBL1593129
Show more names
SCHEMBL8168626NSC-518318
Database identifiers
- CAS
5512-70-9- PubChem CID
- 351060
- DTXSID
DTXSID70325792- Nikkaji
- J109.935C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 81.8
Physicochemical properties
- Boiling point
- 301.8 · 301.8±35.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
Related reactions
8 records
Compound notes
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