methyl 3-(benzylsulfanyl)propanoate

• ChemBase ID: 110842
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: COC(=O)CCSCc1ccccc1
• Canonical SMILES: COC(=O)CCSCc1ccccc1
• InChI: InChI=1S/C11H14O2S/c1-13-11(12)7-8-14-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
• InChIKey: KFRBVHFYLRIKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzylsulfanyl)propanoate
• IUPAC Traditional name: methyl 3-(benzylsulfanyl)propanoate
• Synonyms: METHYL-3-PROPIONATE

Database IDs

• CAS Number: 5331-36-2
• PubChem SID: 162103220
• PubChem CID: 220052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6013868
• LogD (pH = 7.4): 2.6013868
• Log P: 2.6013868
• Molar Refractivity: 59.1558 cm^3
• Polarizability: 23.35946 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216536

MP Biomedicals Rare Chemical collection