methyl 2-amino-4-[(difluoromethyl)sulfanyl]butanoate

• ChemBase ID: 242872
• Molecular Formular: C6H11F2NO2S
• Molecular Mass: 199.2188464
• Monoisotopic Mass: 199.04785604
• SMILES: C(=O)(C(N)CCSC(F)F)OC
• Canonical SMILES: COC(=O)C(CCSC(F)F)N
• InChI: InChI=1S/C6H11F2NO2S/c1-11-5(10)4(9)2-3-12-6(7)8/h4,6H,2-3,9H2,1H3
• InChIKey: JWMZRQUXTILQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-[(difluoromethyl)sulfanyl]butanoate
• IUPAC Traditional name: methyl 2-amino-4-[(difluoromethyl)sulfanyl]butanoate
• Synonyms: methyl 2-amino-4-[(difluoromethyl)sulfanyl]butanoate

Database IDs

• MDL Number: MFCD19661926
• PubChem SID: 164298782
• PubChem CID: 20699825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57253736
• LogD (pH = 7.4): 0.9902955
• Log P: 1.278165
• Molar Refractivity: 42.5329 cm^3
• Polarizability: 16.808933 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%