Basic information
- CAS
5440-64-2- Standard SMILES
N#CSCC(=O)CCC(=O)O- InChIKey
LTRVIAZIWPWMTA-UHFFFAOYSA-N- Molecular formula
- C6H7NO3S
- Average molar mass
- 173.19 g/mol
- Monoisotopic mass
- 173.01466426
Names & identifiers
- Preferred name
- 4-Oxo-5-thiocyanatopentanoic acid
- IUPAC
- 4-oxo-5-thiocyanatopentanoic acid
- English name
- 4-oxo-5-thiocyanato-pentanoic acid
- Molecular formula
- C6H7NO3S
- Molecular weight
- 173.19
Names & synonyms
5440-64-24-oxo-5-thiocyanatopentanoic acidNSC20415Pentanoic acid,4-oxo-5-thiocyanato-DTXSID302811434-Oxo-5-(thiocyanato)pentanoic acidNSC-20415DS-0121434-oxo-5-thiocyanato-pentanoic acidPentanoic acid, 4-oxo-5-thiocyanato-
Database identifiers
- CAS
5440-64-2- PubChem CID
- 227992
- DTXSID
DTXSID30281143
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Boiling point
- 381.7 · 381.7±22.0 °C(Predicted)
- Density
- 1.367 · 1.367±0.06 g/cm3(Predicted)
- pka
- 4.44 · 4.44±0.17(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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