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34236-06-1 molecular structure
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[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium iodide

ChemBase ID: 55523
Molecular Formular: C6H14INO2S
Molecular Mass: 291.15033
Monoisotopic Mass: 290.97899769
SMILES and InChIs

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

Cite this record

CBID:55523 http://www.chembase.cn/molecule-55523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
34236-06-1
2766-51-0
EC Number
251-893-0
MDL Number
MFCD00050272
PubChem SID
162060286
PubChem CID
145691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 145691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2369895  H Acceptors
H Donor LogD (pH = 5.5) -3.0985818 
LogD (pH = 7.4) -3.4862044  Log P -3.3250556 
Molar Refractivity 41.0974 cm3 Polarizability 17.25681 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-157°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216012 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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