2-(Ethylsulfanyl)-1-(4-nitrophenyl)ethan-1-one
Basic information
- CAS
115505-05-0- Standard SMILES
CCSCC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
IGXNTABRYODQHW-UHFFFAOYSA-N- Molecular formula
- C10H11NO3S
- Average molar mass
- 225.27 g/mol
- Monoisotopic mass
- 225.04596439
Names & identifiers
- Preferred name
- 2-(Ethylsulfanyl)-1-(4-nitrophenyl)ethan-1-one
- IUPAC
- 2-ethylsulfanyl-1-(4-nitrophenyl)ethanone
Names & synonyms
115505-05-02-(Ethylsulfanyl)-1-(4-nitrophenyl)ethan-1-oneDTXSID90656353RefChem:254006DTXCID90607103EN300-395003
Database identifiers
- CAS
115505-05-0- PubChem CID
- 43801992
- DTXSID
DTXSID90656353- Nikkaji
- J409.383F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
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Compound notes
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