2-[(methylsulfanyl)(morpholin-4-yl)methylidene]propanedinitrile

• ChemBase ID: 249757
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: C(=C(C#N)C#N)(N1CCOCC1)SC
• Canonical SMILES: CSC(=C(C#N)C#N)N1CCOCC1
• InChI: InChI=1S/C9H11N3OS/c1-14-9(8(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3
• InChIKey: ROSNJPXJYAQFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylsulfanyl)(morpholin-4-yl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(methylsulfanyl)(morpholin-4-yl)methylidene]propanedinitrile
• Synonyms: [(methylthio)(morpholin-4-yl)methylene]malononitrile

Database IDs

• CAS Number: 55883-90-4
• MDL Number: MFCD06474171
• PubChem SID: 164305667
• PubChem CID: 1704448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1175611
• LogD (pH = 7.4): 1.1175611
• Log P: 1.1175611
• Molar Refractivity: 66.1598 cm^3
• Polarizability: 20.964355 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145°C
• Hydrophobicity(logP): -0.648

Product Information

• Purity: 95%