Basic information
- CAS
123529-37-3- Standard SMILES
O=C(CCCN=C=S)c1cccnc1- InChIKey
CXXGJWMDYRATNJ-UHFFFAOYSA-N- Molecular formula
- C10H10N2OS
- Average molar mass
- 206.27 g/mol
- Monoisotopic mass
- 206.05138412
Names & identifiers
- Preferred name
- 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-
- IUPAC
- 4-isothiocyanato-1-pyridin-3-ylbutan-1-one
- English name
- 4-Oxo-4-(3-pyridyl)-butylisothiocyanate
- Molecular formula
- C10H10N2OS
- Molecular weight
- 206.26
Names & synonyms
1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-123529-37-34-Oxo-4-(3-pyridyl)butyl isothiocyanate4-isothiocyanato-1-pyridin-3-ylbutan-1-oneCCRIS 3149Q73TEZ3RJJ4-isothiocyanato-1-(pyridin-3-yl)butan-1-oneSCHEMBL6326642DTXSID60154033Oxo-4-(3-pyridyl)butyl isothiocyanate, 4-4-Isothiocyanato-1-(3-pyridinyl)-1-butanone4-Oxo-4-(3-pyridyl)-butylisothiocyanate
Database identifiers
- CAS
123529-37-3- PubChem CID
- 154232
- DTXSID
DTXSID60154033- UNII
- Q73TEZ3RJJ
- Nikkaji
- J595.154B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 74.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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