Basic information
- CAS
57816-02-1- Standard SMILES
COc1cccc(CCCC(=O)CS(C)=O)c1- InChIKey
DPPTVWYLKDMCQY-UHFFFAOYSA-N- Molecular formula
- C13H18O3S
- Average molar mass
- 254.35 g/mol
- Monoisotopic mass
- 254.09766561
Names & identifiers
- Preferred name
- 1-(Methanesulfinyl)-5-(3-methoxyphenyl)pentan-2-one
- IUPAC
- 5-(3-methoxyphenyl)-1-methylsulfinylpentan-2-one
Names & synonyms
57816-02-1NSC3164621-(Methanesulfinyl)-5-(3-methoxyphenyl)pentan-2-oneDTXSID00317488NSC-316462
Database identifiers
- CAS
57816-02-1- PubChem CID
- 330168
- DTXSID
DTXSID00317488
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 265
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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