Basic information
- CAS
84803-47-4- Standard SMILES
COC(=O)C(CCSc1ccccc1)C(=O)OC- InChIKey
SRAYJSYVBOONEG-UHFFFAOYSA-N- Molecular formula
- C13H16O4S
- Average molar mass
- 268.33 g/mol
- Monoisotopic mass
- 268.07693016
Names & identifiers
- Preferred name
- Dimethyl (2-(phenylthio)ethyl)malonate
- IUPAC
- dimethyl 2-(2-phenylsulfanylethyl)propanedioate
- English name
- dimethyl [2-(phenylthio)ethyl]malonate
- Molecular formula
- C13H16O4S
- Molecular weight
- 268.32874
Names & synonyms
84803-47-4Dimethyl (2-(phenylthio)ethyl)malonateEINECS 284-172-4NSC688340dimethyl 2-(2-phenylsulfanylethyl)propanedioateCHEMBL1990942SRAYJSYVBOONEG-UHFFFAOYSA-NDTXSID801005087NSC-688340Dimethyl 2-(2-(phenylthio)ethyl)malonateNCI60_031898NS00060645
Show more names
dimethyl [2-(phenylthio)ethyl]malonate[2-(Phenylthio)ethyl]propanedioic acid dimethyl ester
Dimethyl [2-(phenylsulfanyl)ethyl]propanedioate
Database identifiers
- CAS
84803-47-4- PubChem CID
- 390699
- DTXSID
DTXSID801005087- ChEMBL
CHEMBL1990942- EC Number
- 284-172-4
- Nikkaji
- J309.449I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 258
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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