Basic information
- CAS
380630-88-6- Standard SMILES
CCOC(=O)C(C(=O)OCC)=C(C#N)S(=O)c1ccc(C)cc1- InChIKey
SRKZIQOFDXHLNL-UHFFFAOYSA-N- Molecular formula
- C16H17NO5S
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.08274382
Names & identifiers
- Preferred name
- 1,3-Diethyl 2-[cyano[(4-methylphenyl)sulfinyl]methylene]propanedioate
- IUPAC
- diethyl 2-[cyano-(4-methylphenyl)sulfinylmethylidene]propanedioate
Names & synonyms
380630-88-61,3-Diethyl 2-[cyano[(4-methylphenyl)sulfinyl]methylene]propanedioate1,3-Diethyl 2-(cyano((4-methylphenyl)sulfinyl)methylene)propanedioateRefChem:218506DTXSID301156546Diethyl [cyano(4-methylbenzene-1-sulfinyl)methylidene]propanedioate
Database identifiers
- CAS
380630-88-6- PubChem CID
- 12111237
- DTXSID
DTXSID301156546- Nikkaji
- J1.647.861J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 532
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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