3,5-Dimethyl-4-((methylthio)methyl)isoxazole
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Basic information
- CAS
62679-06-5- Standard SMILES
CSCc1c(C)noc1C- InChIKey
ORABKOGQOWLYJY-UHFFFAOYSA-N- Molecular formula
- C7H11NOS
- Average molar mass
- 157.24 g/mol
- Monoisotopic mass
- 157.05613515
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-((methylthio)methyl)isoxazole
- IUPAC
- 3,5-dimethyl-4-(methylsulfanylmethyl)-1,2-oxazole
- English name
- Isoxazole, 3,5-dimethyl-4-[(methylthio)methyl]- (9CI)
- Molecular formula
- C7H11NOS
- Molecular weight
- 157.23
Names & synonyms
62679-06-53,5-Dimethyl-4-((methylthio)methyl)isoxazole3,5-dimethyl-4-(methylsulfanylmethyl)-1,2-oxazoleMFCD041242943,5-dimethyl-4-[(methylsulfanyl)methyl]-1,2-oxazole11L-542S3,5-dimethyl-4-[(methylsulfanyl)methyl]isoxazoleDTXSID00363001Isoxazole, 3,5-dimethyl-4-[(methylthio)methyl]- (9CI)AKOS0159918903,5-dimethyl-4-(methylsulfanylmethyl)isoxazoleIsoxazole, 3,5-dimethyl-4-[(methylthio)methyl]-
Database identifiers
- CAS
62679-06-5- PubChem CID
- 1471865
- DTXSID
DTXSID00363001
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Boiling point
- 128 °C · 128 °C(Press: 20 Torr)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- pka
- -1.52 · -1.52±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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