3-(Methylsulfanyl)cyclohexanone
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Basic information
- CAS
22842-45-1- Standard SMILES
CSC1CCCC(=O)C1- InChIKey
GNVOLBGMDFEMPH-UHFFFAOYSA-N- Molecular formula
- C7H12OS
- Average molar mass
- 144.24 g/mol
- Monoisotopic mass
- 144.06088618
Names & identifiers
- Preferred name
- 3-(Methylsulfanyl)cyclohexanone
- IUPAC
- 3-methylsulfanylcyclohexan-1-one
- English name
- Cyclohexanone,3-(methylthio)-
- Molecular formula
- C7H12OS
- Molecular weight
- 144.23458
Names & synonyms
22842-45-13-(methylsulfanyl)cyclohexanoneDTXSID60301964RefChem:275706DTXCID402530983-(METHYLSULFANYL)CYCLOHEXAN-1-ONE3-methylsulfanylcyclohexan-1-oneCyclohexanone,3-(methylthio)-3-(methylthio)cyclohexan-1-oneMFCD204023863-methylsulfanylcyclohexanoneNSC147630
Show more names
3-(methylthio)cyclohexanoneSCHEMBL401119trans-3-methylthiocyclohexanoneGNVOLBGMDFEMPH-UHFFFAOYSA-NXAA84245AKOS014043490NSC-147630CS-0237612
Database identifiers
- CAS
22842-45-1- PubChem CID
- 287574
- DTXSID
DTXSID60301964
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Appearance
- Colorless to light yellow Liquid
Related reactions
2 records
Compound notes
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