methyl 2-[1-(phenylsulfanyl)cyclobutyl]acetate

• ChemBase ID: 249075
• Molecular Formular: C13H16O2S
• Molecular Mass: 236.32994
• Monoisotopic Mass: 236.08710075
• SMILES: C(C1(Sc2ccccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)CC1(CCC1)Sc1ccccc1
• InChI: InChI=1S/C13H16O2S/c1-15-12(14)10-13(8-5-9-13)16-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
• InChIKey: MBPAEVZEZTVOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(phenylsulfanyl)cyclobutyl]acetate
• IUPAC Traditional name: methyl 2-[1-(phenylsulfanyl)cyclobutyl]acetate
• Synonyms: methyl 2-[1-(phenylsulfanyl)cyclobutyl]acetate

Database IDs

• PubChem SID: 164304985
• PubChem CID: 71758656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.984921
• LogD (pH = 7.4): 2.984921
• Log P: 2.984921
• Molar Refractivity: 66.2194 cm^3
• Polarizability: 26.298334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.492

Product Information

• Purity: 95%