[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide

• ChemBase ID: 55523
• Molecular Formular: C6H14INO2S
• Molecular Mass: 291.15033
• Monoisotopic Mass: 290.97899769
• SMILES: C[S+](CC[C@@H](C(=O)O)N)C.[I-]
• Canonical SMILES: N[C@H](C(=O)O)CC[S+](C)C.[I-]
• InChI: InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
• InChIKey: YFDARUPBTIEXOS-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide
• IUPAC Traditional name: S-methyl-L-methionine iodide
• Synonyms: [(3S)-3-Amino-3-carboxypropyl](dimethyl)-sulfonium iodide; L-METHYLMETHIONINE SULFONIUM IODIDE; L-Methionine methylsulfonium iodide; 碘代L-蛋氨酸甲基鋶

Database IDs

• CAS Number: 2766-51-0; 34236-06-1
• EC Number: 251-893-0
• MDL Number: MFCD00050272
• PubChem SID: 162060286
• PubChem CID: 145691

CALCULATED PROPERTIES

• Acid pKa: 2.2369895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0985818
• LogD (pH = 7.4): -3.4862044
• Log P: -3.3250556
• Molar Refractivity: 41.0974 cm^3
• Polarizability: 17.25681 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05216012

MP Biomedicals Rare Chemical collection