1-[isothiocyanato(2H2)methyl](2H5)benzene

• ChemBase ID: 161635
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: c1cccc(c1)CN=C=S
• Canonical SMILES: S=C=NCc1ccccc1
• InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isothiocyanato(^2H₂)methyl](^2H₅)benzene
• IUPAC Traditional name: 1-[isothiocyanato(^2H₂)methyl](^2H₅)benzene
• Synonyms: Isothiocyanic Acid (Benzyl-d7) Ester; (Isothiocyanatomethyl)benzene-d7; 1-(Isothiocyanatomethyl)benzene-d7; AB 2-d7; (Benzyl-d7) Mustard Oil; NSC 118976-d7; (Phenylmethyl-d7) Isothiocyanate; Tromacaps-d7; Tromalyt-d7; Urogran-d7; Benzyl Isothiocyanate-d7

Database IDs

• PubChem SID: 162255770
• PubChem CID: 71313851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7941232
• LogD (pH = 7.4): 2.7941232
• Log P: 2.7941232
• Molar Refractivity: 45.9417 cm^3
• Polarizability: 17.954277 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B281502

Labelled Benzyl isothiocyanate. A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl i

REFERENCES

• Kubinyi, H., et al.: J. Cancer Res. Clin. Oncol., 116, 529 (1990)
• Sheridan, R., et al.: J. Med. Chem., 50, 3173 (1990)
• Sahu, R.P., et al.: Carcinogenesis, 30, 1744 (1990)