6-Phenylhexyl Isothiocyanate
Basic information
- CAS
133920-06-6- Standard SMILES
S=C=NCCCCCCc1ccccc1- InChIKey
VJNWEQGIPZMBMA-UHFFFAOYSA-N- Molecular formula
- C13H17NS
- Average molar mass
- 219.35 g/mol
- Monoisotopic mass
- 219.10817072
Names & identifiers
- Preferred name
- 6-Phenylhexyl Isothiocyanate
- IUPAC
- 6-isothiocyanatohexylbenzene
- English name
- 6-Phenylhexyl isothiocyanate
- Molecular formula
- C13H17NS
- Molecular weight
- 219.35
Names & synonyms
6-Phenylhexyl isothiocyanate133920-06-6Phenylhexyl isothiocyanate(6-Isothiocyanatohexyl)benzeneBenzene, (6-isothiocyanatohexyl)-PCB7WLT5ZXDTXSID3021146PHITCRefChem:105235DTXCID9011466-isothiocyanatohexylbenzenephenylhexylisothiocyanate
Show more names
6-PhenylhexylisothiocyanateBenzene,(6-isothiocyanatohexyl)-CCRIS 6850UNII-PCB7WLT5ZXSCHEMBL7809orb320723CHEMBL461242BDBM50073713
Database identifiers
- CAS
133920-06-6- PubChem CID
- 114757
- DTXSID
DTXSID3021146- ChEMBL
CHEMBL461242- UNII
- PCB7WLT5ZX
- Nikkaji
- J399.072I
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- solubility
- Chloroform
- form
- Oil
- color
- Yellowish
- FDA UNII
- 7 WLT5ZX · PCB7WLT5ZX
Chemistry & industry
Applications
Uses6-Phenylhexyl isothiocyanate is used to inhibit lung tumor multiplicity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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