4,5-Dimethylisothiazole
Basic information
- CAS
27330-47-8- Standard SMILES
Cc1cnsc1C- InChIKey
SPRVGONRQZESPA-UHFFFAOYSA-N- Molecular formula
- C5H7NS
- Average molar mass
- 113.18 g/mol
- Monoisotopic mass
- 113.0299204
Names & identifiers
- Preferred name
- 4,5-Dimethylisothiazole
- IUPAC
- 4,5-dimethyl-1,2-thiazole
- English name
- 4,5-Dimethylisothiazole
- Molecular formula
- C5H7NS
- Molecular weight
- 113.18
Names & synonyms
4,5-Dimethylisothiazole27330-47-8Isothiazole, 4,5-dimethyl-4,5-dimethyl-1,2-thiazoleSCHEMBL765688SCHEMBL2159747SCHEMBL7044627SCHEMBL7045228DTXSID00334312SPRVGONRQZESPA-UHFFFAOYSA-NAKOS006370738InChI=1/C5H7NS/c1-4-3-6-7-5(4)2/h3H,1-2H
Database identifiers
- CAS
27330-47-8- PubChem CID
- 520305
- DTXSID
DTXSID00334312- Nikkaji
- J141.778I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 65.1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…