1-Butyl-4-[(4-isothiocyanatophenyl)ethynyl]benzene
Basic information
- CAS
464894-69-7- Standard SMILES
CCCCc1ccc(C#Cc2ccc(N=C=S)cc2)cc1- InChIKey
YAOAPSMVHJXUNW-UHFFFAOYSA-N- Molecular formula
- C19H17NS
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.10817072
Names & identifiers
- Preferred name
- 1-Butyl-4-[(4-isothiocyanatophenyl)ethynyl]benzene
- IUPAC
- 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
Names & synonyms
464894-69-71-Butyl-4-[(4-isothiocyanatophenyl)ethynyl]benzeneSCHEMBL29200032DTXSID70786561
Database identifiers
- CAS
464894-69-7- PubChem CID
- 71362964
- DTXSID
DTXSID70786561- Nikkaji
- J1.874.772C
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 407
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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