Basic information
- CAS
58955-28-5- Standard SMILES
CC(=O)C(C#N)C(N)=S- InChIKey
VRQHHDHZKZNHDZ-UHFFFAOYSA-N- Molecular formula
- C5H6N2OS
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.02008399
Names & identifiers
- Preferred name
- 2-Cyano-3-oxobutanethioamide
- IUPAC
- 2-cyano-3-oxobutanethioamide
- English name
- 2-CYANO-3-OXOBUTANETHIOAMIDE
- Molecular formula
- C5H6N2OS
- Molecular weight
- 142.18
Names & synonyms
2-cyano-3-oxobutanethioamide58955-28-52-cyano-3-oxo-thiobutyramideSCHEMBL906700DTXSID40380353VRQHHDHZKZNHDZ-UHFFFAOYSA-NAKOS0062209732-CYANO-3-OXOTHIOBUTYRAMIDEButanethioamide, 2-cyano-3-oxo-
Database identifiers
- CAS
58955-28-5- PubChem CID
- 2777054
- DTXSID
DTXSID40380353
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 150 °C · 150°C
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
- RIDADR
- 3439 · 3439
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
- ridadr
- 3439
- risk_code
- 20/21/22
- safety_code
- 22-36/37/39
Chemistry & industry
Suppliers6 total
Ryan Scientific, Inc.[email protected]
INTRCHM-FLUR[email protected]
APOLLO-NMR[email protected]
MOLEKULA[email protected]
Service Chemical Inc.[email protected]
Related reactions
1 records
Compound notes
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