1-(5-Methyl-2-(propan-2-ylsulfanyl)phenyl)ethan-1-one
Basic information
- CAS
105337-75-5- Standard SMILES
CC(=O)c1cc(C)ccc1SC(C)C- InChIKey
TVLOQTFJDWXADR-UHFFFAOYSA-N- Molecular formula
- C12H16OS
- Average molar mass
- 208.32 g/mol
- Monoisotopic mass
- 208.0921863
Names & identifiers
- Preferred name
- 1-(5-Methyl-2-(propan-2-ylsulfanyl)phenyl)ethan-1-one
- IUPAC
- 1-(5-methyl-2-propan-2-ylsulfanylphenyl)ethanone
Names & synonyms
105337-75-51-[5-methyl-2-(propan-2-ylsulfanyl)phenyl]ethan-1-one1-(5-Methyl-2-(propan-2-ylsulfanyl)phenyl)ethan-1-oneRefChem:426568892-012-51-(2-(Isopropylthio)-5-methylphenyl)ethan-1-one
Database identifiers
- CAS
105337-75-5- PubChem CID
- 82265049
- EC Number
- 892-012-5
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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