Basic information
- CAS
70687-99-9- Standard SMILES
CCCCCCCCN1C(=O)OC(c2ccc(SC(C)C)cc2)C1C- InChIKey
UMRYNDVEINOMAE-UHFFFAOYSA-N- Molecular formula
- C21H33NO2S
- Average molar mass
- 363.6 g/mol
- Monoisotopic mass
- 363.22320047
Names & identifiers
- Preferred name
- 4-Methyl-5-(4-((1-methylethyl)thio)phenyl)-3-octyloxazolidin-2-one
- IUPAC
- 4-methyl-3-octyl-5-(4-propan-2-ylsulfanylphenyl)-1,3-oxazolidin-2-one
- English name
- 4-methyl-5-[4-[(1-methylethyl)thio]phenyl]-3-octyloxazolidin-2-one
- Molecular formula
- C21H33NO2S
- Molecular weight
- 363.56
Names & synonyms
70687-99-9EINECS 274-754-64-Methyl-5-(4-((1-methylethyl)thio)phenyl)-3-octyloxazolidin-2-one2-Oxazolidinone, 4-methyl-5-(4-((1-methylethyl)thio)phenyl)-3-octyl-DTXSID30990925UMRYNDVEINOMAE-UHFFFAOYSA-NNS000626254-Methyl-3-octyl-5-{4-[(propan-2-yl)sulfanyl]phenyl}-1,3-oxazolidin-2-one4-Methyl-5-[4-[(1-methylethyl)thio]phenyl]-3-octyl-2-oxazolidinone4-methyl-5-[4-[(1-methylethyl)thio]phenyl]-3-octyloxazolidin-2-one2-Oxazolidinone, 4-methyl-5-[4-[(1-methylethyl)thio]phenyl]-3-octyl-
Database identifiers
- CAS
70687-99-9- PubChem CID
- 3018024
- DTXSID
DTXSID30990925- EC Number
- 274-754-6
- Nikkaji
- J288.766E
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 393
Physicochemical properties
- Boiling point
- 518.4 · 518.4±50.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- -1.82 · -1.82±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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