(6-isothiocyanatohexyl)benzene

• ChemBase ID: 176582
• Molecular Formular: C13H17NS
• Molecular Mass: 219.34578
• Monoisotopic Mass: 219.10817055
• SMILES: c1(ccccc1)CCCCCCN=C=S
• Canonical SMILES: S=C=NCCCCCCc1ccccc1
• InChI: InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
• InChIKey: VJNWEQGIPZMBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-isothiocyanatohexyl)benzene
• IUPAC Traditional name: (6-isothiocyanatohexyl)benzene
• Synonyms: (6-Isothiocyanatohexyl)benzene; 6-Phenylhexyl Isothiocyanate

Database IDs

• CAS Number: 133920-06-6
• PubChem SID: 164232492
• PubChem CID: 114757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.861059
• LogD (pH = 7.4): 4.861059
• Log P: 4.861059
• Molar Refractivity: 69.1007 cm^3
• Polarizability: 27.088001 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellowish Oil

DETAILS

Toronto Research Chemicals - P331250

Used to inhibit lung tumor multiplicity.