(Z)-[(methylsulfanyl)(morpholin-4-yl)methylidene](prop-2-en-1-yl)amine hydroiodide

• ChemBase ID: 258846
• Molecular Formular: C9H17IN2OS
• Molecular Mass: 328.21355
• Monoisotopic Mass: 328.01063217
• SMILES: C(=N\CC=C)(/N1CCOCC1)\SC.I
• Canonical SMILES: CS/C(=N\CC=C)/N1CCOCC1.I
• InChI: InChI=1S/C9H16N2OS.HI/c1-3-4-10-9(13-2)11-5-7-12-8-6-11;/h3H,1,4-8H2,2H3;1H/b10-9-
• InChIKey: PUDAIOVMBMQQEK-KVVVOXFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-[(methylsulfanyl)(morpholin-4-yl)methylidene](prop-2-en-1-yl)amine hydroiodide
• IUPAC Traditional name: (Z)-[(methylsulfanyl)(morpholin-4-yl)methylidene](prop-2-en-1-yl)amine hydroiodide
• Synonyms: (Z)-[(methylsulfanyl)(morpholin-4-yl)methylidene](prop-2-en-1-yl)amine hydroiodide

Database IDs

• MDL Number: MFCD11840142
• PubChem SID: 164314756
• PubChem CID: 42962304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22279103
• LogD (pH = 7.4): 1.2973219
• Log P: 1.6894714
• Molar Refractivity: 57.7676 cm^3
• Polarizability: 21.977812 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%