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51338-33-1 molecular structure
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thiolane-2,4-dione

ChemBase ID: 138134
Molecular Formular: C4H4O2S
Molecular Mass: 116.13836
Monoisotopic Mass: 115.99320037
SMILES and InChIs

SMILES:
C1C(=O)CSC1=O
Canonical SMILES:
O=C1SCC(=O)C1
InChI:
InChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2
InChIKey:
KJLXVAPBVMFHOL-UHFFFAOYSA-N

Cite this record

CBID:138134 http://www.chembase.cn/molecule-138134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiolane-2,4-dione
IUPAC Traditional name
thiolane-2,4-dione
Synonyms
Thiotetronic acid
2,4-Tetrahydrothiophenedione
4-Hydroxy-2(5H)-thiophenone
2,4-四氢噻吩二酮
4-羟基-2(5H)-噻吩酮
硫代特窗酸
CAS Number
51338-33-1
MDL Number
MFCD00075182
PubChem SID
162232392
PubChem CID
10214383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
340227 external link Add to cart Please log in.
Data Source Data ID
PubChem 10214383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0787544  H Acceptors
H Donor LogD (pH = 5.5) 0.51106036 
LogD (pH = 7.4) 0.03225311  Log P 0.28902695 
Molar Refractivity 27.1922 cm3 Polarizability 10.6821575 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-127 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4O2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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