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60114-85-4 molecular structure
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(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid hydrochloride

ChemBase ID: 797634
Molecular Formular: C6H12ClNO2S
Molecular Mass: 197.68298
Monoisotopic Mass: 197.02772731
SMILES and InChIs

SMILES:
Cl.C(=O)([C@H](CSCC=C)N)O
Canonical SMILES:
N[C@H](C(=O)O)CSCC=C.Cl
InChI:
InChI=1S/C6H11NO2S.ClH/c1-2-3-10-4-5(7)6(8)9;/h2,5H,1,3-4,7H2,(H,8,9);1H/t5-;/m0./s1
InChIKey:
MUWHAKBPQQAEDT-JEDNCBNOSA-N

Cite this record

CBID:797634 http://www.chembase.cn/molecule-797634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid hydrochloride
IUPAC Traditional name
S-allyl cysteine hydrochloride
Synonyms
(R)-3-(Allylthio)-2-aMinopropanoic acid hydrochloride
CAS Number
60114-85-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9254 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9254 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5273228  H Acceptors
H Donor LogD (pH = 5.5) -1.7770348 
LogD (pH = 7.4) -1.784013  Log P -1.7769768 
Molar Refractivity 42.0865 cm3 Polarizability 16.65701 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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