[(4-amino-3-ethylphenyl)sulfanyl]formonitrile

• ChemBase ID: 232861
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C(#N)Sc1cc(c(cc1)N)CC
• Canonical SMILES: N#CSc1ccc(c(c1)CC)N
• InChI: InChI=1S/C9H10N2S/c1-2-7-5-8(12-6-10)3-4-9(7)11/h3-5H,2,11H2,1H3
• InChIKey: MYASWBMTJGBRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04628560
• PubChem SID: 164288771
• PubChem CID: 2410351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3969486
• LogD (pH = 7.4): 2.399675
• Log P: 2.3997097
• Molar Refractivity: 54.266 cm^3
• Polarizability: 19.81456 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%