(Z)-cyano[(methylsulfanyl)(morpholin-4-yl)methylidene]amine

• ChemBase ID: 258153
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: C(=N\C#N)(/N1CCOCC1)\SC
• Canonical SMILES: CS/C(=N\C#N)/N1CCOCC1
• InChI: InChI=1S/C7H11N3OS/c1-12-7(9-6-8)10-2-4-11-5-3-10/h2-5H2,1H3/b9-7-
• InChIKey: STUDYASYNMISQR-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-cyano[(methylsulfanyl)(morpholin-4-yl)methylidene]amine
• IUPAC Traditional name: (Z)-cyano[(methylsulfanyl)(morpholin-4-yl)methylidene]amine
• Synonyms: (Z)-cyano[(methylsulfanyl)(morpholin-4-yl)methylidene]amine

Database IDs

• MDL Number: MFCD00139011
• PubChem SID: 164314063
• PubChem CID: 3839837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9386998
• LogD (pH = 7.4): 0.9387376
• Log P: 0.93873805
• Molar Refractivity: 49.5638 cm^3
• Polarizability: 18.423786 Å^3
• Polar Surface Area: 48.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%