calcium bis(2-hydroxy-4-(methylsulfanyl)butanoate)

• ChemBase ID: 294287
• Molecular Formular: C10H18CaO6S2
• Molecular Mass: 338.45432
• Monoisotopic Mass: 338.01707128
• SMILES: O=C([O-])C(O)CCSC.O=C([O-])C(O)CCSC.[Ca+2]
• Canonical SMILES: CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
• InChIKey: ABRVDWASZFDIEH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxy-4-(methylsulfanyl)butanoate)
• IUPAC Traditional name: calcium bis(2-hydroxy-4-(methylsulfanyl)butanoate)
• Synonyms: Calcium 2-hydroxy-4-(methylthio)butanoate

Database IDs

• CAS Number: 4857-44-7
• MDL Number: MFCD00042725
• PubChem SID: 180679818
• PubChem CID: 107344

CALCULATED PROPERTIES

• Acid pKa: 4.027424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3035722
• LogD (pH = 7.4): -2.9635308
• Log P: 0.17959885
• Molar Refractivity: 46.7656 cm^3
• Polarizability: 14.099918 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%