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70-49-5 molecular structure
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2-sulfanylbutanedioic acid

ChemBase ID: 82166
Molecular Formular: C4H6O4S
Molecular Mass: 150.15304
Monoisotopic Mass: 149.99867967
SMILES and InChIs

SMILES:
O=C(C(CC(=O)O)S)O
Canonical SMILES:
OC(=O)CC(C(=O)O)S
InChI:
InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
InChIKey:
NJRXVEJTAYWCQJ-UHFFFAOYSA-N

Cite this record

CBID:82166 http://www.chembase.cn/molecule-82166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanylbutanedioic acid
IUPAC Traditional name
mercaptosuccinic acid
Synonyms
Thiomalic acid
2-Thiosuccinic acid
2-mercaptosuccinic acid
MERCAPTOSUCCINIC ACID
Mercaptosuccinic acid
Thiomalic acid
硫代苹果酸
巯基丁二酸
CAS Number
70-49-5
EC Number
200-736-4
MDL Number
MFCD00004860
Beilstein Number
1099858
Merck Index
149343
PubChem SID
24889100
24897082
162069285
PubChem CID
6268
CHEBI ID
38705
Chemspider ID
6032
Wikipedia Title
Thiomalic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.651373  H Acceptors
H Donor LogD (pH = 5.5) -2.28383 
LogD (pH = 7.4) -5.422789  Log P -0.06982796 
Molar Refractivity 31.0022 cm3 Polarizability 12.418646 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-157°C expand Show data source
150-154 °C expand Show data source
150-154°C expand Show data source
150-157°C expand Show data source
155-157 °C(lit.) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant/Stench expand Show data source
RTECS
WM8225000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:34 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HOOCCH(SH)CH2COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208924 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02103313 external link
Crystalline
Sigma Aldrich - 88460 external link
Packaging
100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - M6182 external link
Packaging
25, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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