Basic information
- CAS
71221-49-3- Standard SMILES
CC(C)C(=O)CSc1ccccc1- InChIKey
MZAUOCRPISRSTQ-UHFFFAOYSA-N- Molecular formula
- C11H14OS
- Average molar mass
- 194.3 g/mol
- Monoisotopic mass
- 194.07653607
Names & identifiers
- Preferred name
- 3-Methyl-1-phenylsulfanyl-butan-2-one
- IUPAC
- 3-methyl-1-phenylsulfanylbutan-2-one
- English name
- 2-Butanone, 3-methyl-1-(phenylthio)-
- Molecular formula
- C11H14OS
- Molecular weight
- 194.29326
Names & synonyms
71221-49-33-Methyl-1-phenylsulfanyl-butan-2-oneDTXSID50338805RefChem:280664DTXCID502898883-methyl-1-(phenylsulfanyl)butan-2-one3-methyl-1-phenylsulfanylbutan-2-one2-Butanone, 3-methyl-1-(phenylthio)-3-Methyl-1-(phenylthio)butan-2-oneSCHEMBL714953WCA22149AKOS013029534
Show more names
3-Methyl-1-(phenylsulfanyl)-2-butanone #CS-0232587EN300-127696
Database identifiers
- CAS
71221-49-3- PubChem CID
- 551265
- DTXSID
DTXSID50338805- Nikkaji
- J599.910C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
7 records
Compound notes
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