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4509-11-9 molecular structure
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6-oxa-3λ6-thiabicyclo[3.1.0]hexane-3,3-dione

ChemBase ID: 113526
Molecular Formular: C4H6O3S
Molecular Mass: 134.15364
Monoisotopic Mass: 134.00376505
SMILES and InChIs

SMILES:
S1(=O)(=O)CC2C(O2)C1
Canonical SMILES:
O=S1(=O)CC2C(C1)O2
InChI:
InChI=1S/C4H6O3S/c5-8(6)1-3-4(2-8)7-3/h3-4H,1-2H2
InChIKey:
SZAIAWVGWTXVMB-UHFFFAOYSA-N

Cite this record

CBID:113526 http://www.chembase.cn/molecule-113526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxa-3λ6-thiabicyclo[3.1.0]hexane-3,3-dione
IUPAC Traditional name
6-oxa-3λ6-thiabicyclo[3.1.0]hexane-3,3-dione
Synonyms
3,4-Epoxytetrahydrothiophene-1,1-dioxide
6-Oxa-3-thia-bicyclo[3.1.0]hexane 3,3-dioxide
6-oxa-3-thiabicyclo[3.1.0]hexane 3,3-dioxide
3,4-环氧四氢噻吩-1,1-二氧化物
CAS Number
4509-11-9
4509-11-9
EC Number
224-827-3
MDL Number
MFCD00065014
PubChem SID
162098424
24848546
24865969
PubChem CID
20597

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2670846  LogD (pH = 7.4) -1.2670846 
Log P -1.2670846  Molar Refractivity 25.9857 cm3
Polarizability 11.655745 Å3 Polar Surface Area 46.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-150 °C(lit.) expand Show data source
16 - 18°C expand Show data source
Partition Coefficient
-1.094 expand Show data source
Hydrophobicity(logP)
-1.714 expand Show data source
RTECS
RP3850000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
20/21/22-36/37/38 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
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C4H6O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 414999 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Used to prepare sulfolene derivatives1 and acyclic polyenes used in natural product synthesis.2 For a synthesis, see Tetrahedron Lett. 3
Sigma Aldrich - 145033 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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