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1457-47-2 molecular structure
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3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 108497
Molecular Formular: C6H7NOS2
Molecular Mass: 173.25588
Monoisotopic Mass: 172.99690585
SMILES and InChIs

SMILES:
C=CCN1C(=O)CSC1=S
Canonical SMILES:
C=CCN1C(=S)SCC1=O
InChI:
InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
InChIKey:
GYGUTBCTEJBRAN-UHFFFAOYSA-N

Cite this record

CBID:108497 http://www.chembase.cn/molecule-108497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-Allyl-2-thioxo-4-thiazolidinone
3-Allylrhodanine
N-ALLYL RHODANINE
3-烯丙基-2-硫酮-1,3-噻唑啉-4-酮
3-丙烯基洛丹宁
CAS Number
1457-47-2
EC Number
215-941-4
MDL Number
MFCD00044700
PubChem SID
162106163
PubChem CID
73823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.181158  H Acceptors
H Donor LogD (pH = 5.5) 1.5670313 
LogD (pH = 7.4) 1.5670313  Log P 1.5670313 
Molar Refractivity 47.5899 cm3 Polarizability 18.553776 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-48 °C(lit.) expand Show data source
Boiling Point
139 °C/6 mmHg(lit.) expand Show data source
Density
1.135 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H7NOS2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207598 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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