2-[(3-methylbut-2-en-1-yl)sulfanyl]-3-phenylpropanoic acid

• ChemBase ID: 282697
• Molecular Formular: C14H18O2S
• Molecular Mass: 250.35652
• Monoisotopic Mass: 250.10275082
• SMILES: C(=O)(C(Cc1ccccc1)SCC=C(C)C)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)SCC=C(C)C
• InChI: InChI=1S/C14H18O2S/c1-11(2)8-9-17-13(14(15)16)10-12-6-4-3-5-7-12/h3-8,13H,9-10H2,1-2H3,(H,15,16)
• InChIKey: OQVWJCIUINIGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbut-2-en-1-yl)sulfanyl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(3-methylbut-2-en-1-yl)sulfanyl]-3-phenylpropanoic acid
• Synonyms: 2-[(3-methylbut-2-en-1-yl)sulfanyl]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12722891
• PubChem SID: 180668228
• PubChem CID: 54595474

CALCULATED PROPERTIES

• Acid pKa: 4.616686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9370587
• LogD (pH = 7.4): 1.1604238
• Log P: 3.8727877
• Molar Refractivity: 73.4042 cm^3
• Polarizability: 28.398027 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.635

Product Information

• Purity: 95%