methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)disulfanyl]-2-methylpropanoate

• ChemBase ID: 278656
• Molecular Formular: C10H18O4S2
• Molecular Mass: 266.37752
• Monoisotopic Mass: 266.06465106
• SMILES: C(=O)(C(CSSCC(C(=O)OC)C)C)OC
• Canonical SMILES: COC(=O)C(CSSCC(C(=O)OC)C)C
• InChI: InChI=1S/C10H18O4S2/c1-7(9(11)13-3)5-15-16-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
• InChIKey: ICNMSJCBUBDWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)disulfanyl]-2-methylpropanoate
• IUPAC Traditional name: methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)disulfanyl]-2-methylpropanoate
• Synonyms: methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)disulfanyl]-2-methylpropanoate

Database IDs

• MDL Number: MFCD20233494
• PubChem SID: 164334566
• PubChem CID: 54594948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.10636
• LogD (pH = 7.4): 2.10636
• Log P: 2.10636
• Molar Refractivity: 67.3468 cm^3
• Polarizability: 26.896442 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%