Basic information
- Standard SMILES
CC(C)C(C(=O)N=C=S)c1ccccc1- InChIKey
JUVHGEBZWCDKPL-UHFFFAOYSA-N- Molecular formula
- C12H13NOS
- Average molar mass
- 219.3 g/mol
Names & identifiers
- Preferred name
- 3-Methyl-2-phenylbutanoyl isothiocyanate
- IUPAC
- 3-methyl-2-phenylbutanoyl isothiocyanate
Names & synonyms
SCHEMBL3562645JUVHGEBZWCDKPL-UHFFFAOYSA-N3-methyl-2-phenylbutanoyl isothiocyanate
Database identifiers
- PubChem CID
- 86604185
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 61.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Related reactions
4 records
Compound notes
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