4-methanesulfinylbutan-1-amine

• ChemBase ID: 174166
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: CS(=O)CCCCN
• Canonical SMILES: NCCCCS(=O)C
• InChI: InChI=1S/C5H13NOS/c1-8(7)5-3-2-4-6/h2-6H2,1H3
• InChIKey: FRRCFKLOPJSLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylbutan-1-amine
• IUPAC Traditional name: 4-methanesulfinylbutan-1-amine
• Synonyms: 4-(Methylsulfinyl)-1-butylamine; (R)-4-(Methylsulfinyl)butylamine; (R)-4-(Methylsulfinyl)-1-butylamine

Database IDs

• CAS Number: 187587-70-8; 84104-30-3
• PubChem SID: 164230076
• PubChem CID: 12981639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4940615
• LogD (pH = 7.4): -3.9437745
• Log P: -1.4753379
• Molar Refractivity: 38.1574 cm^3
• Polarizability: 15.080552 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: Yellow Liquid; Yellow Oil

DETAILS

Toronto Research Chemicals - M326225

Used in the preparation of (R)-Sulforaphane (S699105).