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627-04-3 molecular structure
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2-(ethylsulfanyl)acetic acid

ChemBase ID: 33574
Molecular Formular: C4H8O2S
Molecular Mass: 120.17012
Monoisotopic Mass: 120.0245005
SMILES and InChIs

SMILES:
C(=O)(O)CSCC
Canonical SMILES:
CCSCC(=O)O
InChI:
InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey:
VJIKFWJCVWFZIN-UHFFFAOYSA-N

Cite this record

CBID:33574 http://www.chembase.cn/molecule-33574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethylsulfanyl)acetic acid
IUPAC Traditional name
acetic acid, (ethylthio)-
Synonyms
(Ethylthio)acetic acid
S-Ethylthioglycolic acid
(Ethylthio)acetic acid
(乙基硫代)乙酸
CAS Number
627-04-3
EC Number
210-979-8
MDL Number
MFCD00021769
Beilstein Number
1743038
PubChem SID
160996881
PubChem CID
69387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.506657  H Acceptors
H Donor LogD (pH = 5.5) -0.39082423 
LogD (pH = 7.4) -2.1603315  Log P 0.6432589 
Molar Refractivity 29.9217 cm3 Polarizability 11.716758 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
117-118°C/11mm expand Show data source
Refractive Index
1.4860 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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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