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17896-21-8 molecular structure
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N-(2-oxothiolan-3-yl)acetamide

ChemBase ID: 102084
Molecular Formular: C6H9NO2S
Molecular Mass: 159.20616
Monoisotopic Mass: 159.03539953
SMILES and InChIs

SMILES:
CC(=O)NC1CCSC1=O
Canonical SMILES:
CC(=O)NC1CCSC1=O
InChI:
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey:
NRFJZTXWLKPZAV-UHFFFAOYSA-N

Cite this record

CBID:102084 http://www.chembase.cn/molecule-102084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-oxothiolan-3-yl)acetamide
IUPAC Traditional name
citiolone
N-(2-oxothiolan-3-yl)acetamide
Synonyms
2-Acetamido-4-mercaptobutyric acid γ-thiolactone
DL-N-Acetylhomocysteine thiolactone
Citiolone
2-Acetamido-4-mercaptobutyric acid β-thiolactone
N-ACETYL-DL-HOMOCYSTEINE THIOLACTONE
BILE SAC POWDER
N-Acetyl-DL-homocysteine thiolactone
N-(2-Oxotetrahydrothiophen-3-yl)acetamide
2-乙酰胺基-4-巯基丁酸-γ-硫代内酯
DL-N-乙酰高半胱氨酸硫内酯
DL-N-乙酰同型半胱氨酸硫内酯
DL-乙酰基高半胱氨酸硫醇内酯
CAS Number
17896-21-8
1195-16-0
EC Number
214-793-8
MDL Number
MFCD00005480
Beilstein Number
4338
PubChem SID
24890578
162088080
PubChem CID
14520

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.527767  H Acceptors
H Donor LogD (pH = 5.5) -0.43149233 
LogD (pH = 7.4) -0.43149513  Log P -0.43149227 
Molar Refractivity 39.2029 cm3 Polarizability 15.490435 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-111 °C expand Show data source
109-111 °C(lit.) expand Show data source
109-111°C expand Show data source
Storage Condition
0°C expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
AC8680000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥99.0% (N) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
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Ignition Residue
≤0.05% expand Show data source
Empirical Formula (Hill Notation)
C6H9NO2S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202389 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100097 external link
Crystalline
Reagent for insolubilizing antibodies.
MP Biomedicals - 02101009 external link
Gall Bladder powder
Sigma Aldrich - A16602 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 01190 external link
Other Notes
Reagent for the thiolation of proteins1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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