4-(methylsulfanyl)butan-1-amine

• ChemBase ID: 174353
• Molecular Formular: C5H13NS
• Molecular Mass: 119.22842
• Monoisotopic Mass: 119.07687042
• SMILES: NCCCCSC
• Canonical SMILES: CSCCCCN
• InChI: InChI=1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
• InChIKey: DFOFJJHACXCMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butan-1-amine
• IUPAC Traditional name: 4-(methylsulfanyl)butan-1-amine
• Synonyms: 4-(Methylthio)-1-butanamine; 4-Methylsulfanylbutylamine; 4-(Methylthio)butylamine; 4-(Methylthio)-1-butylamine; 4-(methylsulfanyl)butan-1-amine

Database IDs

• CAS Number: 55021-77-7
• MDL Number: MFCD09841013
• PubChem SID: 164230263
• PubChem CID: 533935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1238298
• LogD (pH = 7.4): -1.7035197
• Log P: 0.90014017
• Molar Refractivity: 36.4007 cm^3
• Polarizability: 14.539023 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Tetrahydrofuran
• Apperance: Pale Yellow Oil
• Boiling Point: 188-190°C
• Hydrophobicity(logP): 0.542

Product Information

• Purity: 95%

REFERENCES

• Lampe, J., et al.: J. Nutr., 132, 2991 (2002)
• Vermeulen, M., et al.: Eur. J. Med. Chem., 38, 729 (2002)
• Conaway, C., et al.: Cancer Res., 65, 8548 (2002)
• Ronconi, L., et a.: J. Med. Chem., 49, 1648 (2002)