3,3-bis(methylsulfanyl)-1-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 268397
• Molecular Formular: C10H11NOS2
• Molecular Mass: 225.33044
• Monoisotopic Mass: 225.02820598
• SMILES: C(=C(SC)SC)C(=O)c1cnccc1
• Canonical SMILES: CSC(=CC(=O)c1cccnc1)SC
• InChI: InChI=1S/C10H11NOS2/c1-13-10(14-2)6-9(12)8-4-3-5-11-7-8/h3-7H,1-2H3
• InChIKey: RERQKHGHVWXMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylsulfanyl)-1-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: 3,3-bis(methylsulfanyl)-1-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 3,3-bis(methylsulfanyl)-1-(pyridin-3-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD16622106
• PubChem SID: 164324307
• PubChem CID: 10376376

CALCULATED PROPERTIES

• Acid pKa: 13.078665
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5513024
• LogD (pH = 7.4): 2.5581412
• Log P: 2.5582302
• Molar Refractivity: 73.7638 cm^3
• Polarizability: 24.606377 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%