Thiocyanic acid, phenylethynyl ester
Basic information
- CAS
83893-97-4- Standard SMILES
N#CSC#Cc1ccccc1- InChIKey
UCPUFULYHFKVSQ-UHFFFAOYSA-N- Molecular formula
- C9H5NS
- Average molar mass
- 159.21 g/mol
- Monoisotopic mass
- 159.01427034
Names & identifiers
- Preferred name
- Thiocyanic acid, phenylethynyl ester
- IUPAC
- 2-phenylethynyl thiocyanate
Names & synonyms
Thiocyanic acid, phenylethynyl ester83893-97-4DTXSID70455705RefChem:385151DTXCID60406524phenylethynyl thiocyanate2-thiocyanato-ethynyl-benzeneSCHEMBL28337998
Database identifiers
- CAS
83893-97-4- PubChem CID
- 11116331
- DTXSID
DTXSID70455705
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 218
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Compound notes
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