Basic information
- CAS
59571-59-4- Standard SMILES
CCOC(=O)C(C)(C)N=C=S- InChIKey
YMAIQXMMMHWWHA-UHFFFAOYSA-N- Molecular formula
- C7H11NO2S
- Average molar mass
- 173.24 g/mol
- Monoisotopic mass
- 173.05104977
Names & identifiers
- Preferred name
- 2-Isothiocyanato-2-methylpropionic acid ethyl ester
- IUPAC
- ethyl 2-isothiocyanato-2-methylpropanoate
Names & synonyms
2-Isothiocyanato-2-methylpropionic acid ethyl ester59571-59-4DTXSID60335709RefChem:262365DTXCID70286798YMAIQXMMMHWWHA-UHFFFAOYSA-NEthyl 2-methyl-N-(sulfanylidenemethylidene)alaninate
Database identifiers
- CAS
59571-59-4- PubChem CID
- 526508
- DTXSID
DTXSID60335709- Nikkaji
- J2.397.740K
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 195
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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