1-isothiocyanato-4-(methylsulfanyl)butane

• ChemBase ID: 105688
• Molecular Formular: C6H11NS2
• Molecular Mass: 161.28824
• Monoisotopic Mass: 161.03329136
• SMILES: CSCCCCN=C=S
• Canonical SMILES: CSCCCCN=C=S
• InChI: InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
• InChIKey: IHQDGXUYTSZGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(methylsulfanyl)butane
• IUPAC Traditional name: 1-isothiocyanato-4-(methylsulfanyl)butane
• Synonyms: 1-Isothiocyanato-4-(methylthio)butane; Isothiocyanic Acid 4-(Methylthio)butyl Ester; 4-(Methylthio)butyl Isothiocyanate; 4-Methylsulfanylbutyl Isothiocyanate; 1-Isotiocyanato-4-methylsulfanylbutane; Erucin; 4-(Methylthiol)-1-(isothiocyanato)butane; ERUCIN

Database IDs

• CAS Number: 4430-36-8
• PubChem SID: 162092822
• PubChem CID: 78160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.595249
• LogD (pH = 7.4): 2.5952492
• Log P: 2.5952492
• Molar Refractivity: 47.811 cm^3
• Polarizability: 18.729397 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Red-Brown Liquid
• Boiling Point: 90-92°C/0.6 Torr

Safety Information

• Storage Condition: -20°C; -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02193754

Purity: 97%

REFERENCES

• Anwar-Mohamed, A., et al.: Cancer Lett., 275, 93 (2009)
• Hanlon, N., et al.: Toxicology, 252, 92 (2009)
• Abdull Razis, A., et al.: Arch. Toxicol., 86, 183 (2009)