Basic information
- CAS
58955-39-8- Standard SMILES
CSC(N)=C(C#N)C(C)=O- InChIKey
SQFSYOPZMBCRNE-UHFFFAOYSA-N- Molecular formula
- C6H8N2OS
- Average molar mass
- 156.21 g/mol
- Monoisotopic mass
- 156.03573406
Names & identifiers
- Preferred name
- 2-[Amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
- IUPAC
- 2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
- English name
- 2-ACETYL-3-AMINO-3-(METHYLTHIO)ACRYLONITRILE
- Molecular formula
- C6H8N2OS
- Molecular weight
- 156.21
Names & synonyms
2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile58955-39-8DTXSID80343205DB-0046841-Amino-2-cyano-1-methylthio-1-buten-3-one1-AMINO-2-CYANO-1-(METHYLTHIO)BUT-1-EN-3-ONE2-ACETYL-3-AMINO-3-(METHYLTHIO)ACRYLONITRILEButanenitrile, 2-[amino(methylthio)methylene]-3-oxo-
Database identifiers
- CAS
58955-39-8- PubChem CID
- 588191
- DTXSID
DTXSID80343205
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 246 °C · 246°C
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 20/21/22-36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers2 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…