Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate
Basic information
- CAS
505054-59-1- Standard SMILES
COC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)n1- InChIKey
MHTYAVSXZWTVEI-UHFFFAOYSA-N- Molecular formula
- C12H15F3N2O2S
- Average molar mass
- 308.32 g/mol
- Monoisotopic mass
- 308.08063339
Names & identifiers
- Preferred name
- Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate
- IUPAC
- methyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
- English name
- methyl {[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]thio}acetate
- Molecular formula
- C12H15F3N2O2S
- Molecular weight
- 308.32
Names & synonyms
505054-59-1Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetateMethyl 2-((4-(tert-butyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetateMethyl ([4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]thio)acetateMFCD02736942methyl {[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]thio}acetatemethyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetatemethyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetateMETHYL [[4-TERT-BUTYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]THIO]ACETATEmethyl {[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetateacetic acid, [[4-(1,1-dimethylethyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-, methyl esterBAS 03153349
Show more names
ZINC00268083acetic acid, [[4-(1,1-dimethylethyl)-6-(trifluoromethyl)-2Methyl 2-[[4-(tert-Butyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetatemethyl 2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanoate2-[[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]thio]acetic acid methyl ester2-[[4-tert-butyl-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetic acid methyl ester
MHTYAVSXZWTVEI-UHFFFAOYSA-NDTXSID801135941HMS1679O09ALBB-009993STK341711AKOS000557774SB58108LS-03390
Database identifiers
- CAS
505054-59-1- PubChem CID
- 777465
- DTXSID
DTXSID801135941
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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