Basic information
- CAS
157469-20-0- Standard SMILES
S=C=NCCCCCCCCc1ccccc1- InChIKey
ASHKCODNQLPFEF-UHFFFAOYSA-N- Molecular formula
- C15H21NS
- Average molar mass
- 247.4 g/mol
- Monoisotopic mass
- 247.13947085
Names & identifiers
- Preferred name
- 8-Phenyloctyl isothiocyanate
- IUPAC
- 8-isothiocyanatooctylbenzene
Names & synonyms
8-Phenyloctyl isothiocyanate157469-20-0(8-Isothiocyanatooctyl)benzeneCCRIS 7547F8RAR6TDF6(8-Isothiocyanatoctyl)benzenePhenyloctyl isothiocyanate, 8-CHEMBL5980865SCHEMBL17274428US9963444, Example 3DTXSID90166265Benzene, (8-isothiocyanatoctyl)-
Show more names
BDBM393300
Database identifiers
- CAS
157469-20-0- PubChem CID
- 154690
- DTXSID
DTXSID90166265- ChEMBL
CHEMBL5980865- UNII
- F8RAR6TDF6
- Nikkaji
- J594.707C
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 215
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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