Basic information
- CAS
591-84-4- Standard SMILES
CC(C)CSC#N- InChIKey
BLSFLVKIPDSJJL-UHFFFAOYSA-N- Molecular formula
- C5H9NS
- Average molar mass
- 115.2 g/mol
- Monoisotopic mass
- 115.04557046
Names & identifiers
- Preferred name
- Isobutyl thiocyanate
- IUPAC
- 2-methylpropyl thiocyanate
- English name
- iso-Butylthiocyanate
- Molecular formula
- C5H9NS
- Molecular weight
- 115.2
Names & synonyms
Isobutyl ThiocyanateThiocyanic acid, 2-methylpropyl ester2-methylpropyl thiocyanateUNII-43T0L060KB43T0L060KBISOBUTYL SULFOCYANATEISOBUTYL THIOCYANATE [MI]DTXSID70207847RefChem:201276DTXCID20130338591-84-4Isobutyl-thiocyanat
Show more names
iso-Butylthiocyanate
SCHEMBL2044629SCHEMBL27533956Q27258666
Database identifiers
- CAS
591-84-4- PubChem CID
- 136377
- DTXSID
DTXSID70207847- UNII
- 43T0L060KB
- Nikkaji
- J95.902B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 79.3
Physicochemical properties
- Melting point
- -59 °C · -59°C
- Boiling point
- 174 · bp 174-176°
- Density
- 0.943 · 0.943 (estimate)
- refractive index
- 1.5605 · 1.5605 (estimate)
- form
- liquid
- FDA UNII
- 43 T0L060KB · 43T0L060KB
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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