2-{1-amino-2-[(4-chlorophenyl)sulfanyl]ethylidene}propanedinitrile

• ChemBase ID: 41573
• Molecular Formular: C11H8ClN3S
• Molecular Mass: 249.71932
• Monoisotopic Mass: 249.01274595
• SMILES: C(=C(CSc1ccc(Cl)cc1)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(CSc1ccc(cc1)Cl)N)C#N
• InChI: InChI=1S/C11H8ClN3S/c12-9-1-3-10(4-2-9)16-7-11(15)8(5-13)6-14/h1-4H,7,15H2
• InChIKey: RSAMGADBKNUMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-amino-2-[(4-chlorophenyl)sulfanyl]ethylidene}propanedinitrile
• IUPAC Traditional name: 2-{1-amino-2-[(4-chlorophenyl)sulfanyl]ethylidene}propanedinitrile
• Synonyms: 2-{1-amino-2-[(4-chlorophenyl)sulfanyl]ethylidene}malononitrile; 2-{1-Amino-2-[(4-chlorophenyl)sulfanyl]-ethylidene}malononitrile

Database IDs

• CAS Number: 338750-88-2
• MDL Number: MFCD00139196
• PubChem SID: 162046336
• PubChem CID: 2764009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8316566
• LogD (pH = 7.4): 1.8316567
• Log P: 1.8316567
• Molar Refractivity: 67.8859 cm^3
• Polarizability: 25.037033 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%