[(2-Cyanoethyl)thio]acetic acid, ethyl ester
Basic information
- CAS
5331-38-4- Standard SMILES
CCOC(=O)CSCCC#N- InChIKey
HGDQWBAREHCJCE-UHFFFAOYSA-N- Molecular formula
- C7H11NO2S
- Average molar mass
- 173.24 g/mol
- Monoisotopic mass
- 173.05104977
Names & identifiers
- Preferred name
- [(2-Cyanoethyl)thio]acetic acid, ethyl ester
- IUPAC
- ethyl 2-(2-cyanoethylsulfanyl)acetate
Names & synonyms
5331-38-4NSC2281[(2-CYANOETHYL)THIO]ACETIC ACID, ETHYL ESTERDTXSID60967903NSC-2281AKOS008951652Ethyl [(2-cyanoethyl)sulfanyl]acetate
Database identifiers
- CAS
5331-38-4- PubChem CID
- 220053
- DTXSID
DTXSID60967903
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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