[(4-amino-3,5-diethylphenyl)sulfanyl]formonitrile

• ChemBase ID: 232702
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C(#N)Sc1cc(c(c(c1)CC)N)CC
• Canonical SMILES: CCc1cc(SC#N)cc(c1N)CC
• InChI: InChI=1S/C11H14N2S/c1-3-8-5-10(14-7-12)6-9(4-2)11(8)13/h5-6H,3-4,13H2,1-2H3
• InChIKey: VEJZYNJKGCWYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-amino-3,5-diethylphenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-amino-3,5-diethylphenyl)sulfanyl]formonitrile
• Synonyms: 4-amino-3,5-diethylphenyl thiocyanate

Database IDs

• MDL Number: MFCD04619542
• PubChem SID: 164288612
• PubChem CID: 2487666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3557642
• LogD (pH = 7.4): 3.3576753
• Log P: 3.3576996
• Molar Refractivity: 63.9082 cm^3
• Polarizability: 23.423218 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%