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15980-15-1 molecular structure
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1,4-oxathiane

ChemBase ID: 150908
Molecular Formular: C4H8OS
Molecular Mass: 104.17072
Monoisotopic Mass: 104.02958588
SMILES and InChIs

SMILES:
C1CSCCO1
Canonical SMILES:
C1COCCS1
InChI:
InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
InChIKey:
JBYHSSAVUBIJMK-UHFFFAOYSA-N

Cite this record

CBID:150908 http://www.chembase.cn/molecule-150908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-oxathiane
IUPAC Traditional name
1,4-oxathiane
Synonyms
1,4-Oxathiane
1,4-Thioxane
1,4-Oxathiane
1,4-氧硫六环
1,4-噻噁烷
CAS Number
15980-15-1
EC Number
240-117-6
MDL Number
MFCD00006573
Beilstein Number
102552
PubChem SID
162245068
24847539
PubChem CID
27596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4857082  LogD (pH = 7.4) 0.4857082 
Log P 0.4857082  Molar Refractivity 28.3726 cm3
Polarizability 11.126706 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
147 °C/755 mmHg(lit.) expand Show data source
147-148°C expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
42°C(107°F) expand Show data source
Density
1.114 expand Show data source
1.114 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5070 expand Show data source
n20/D 1.5095(lit.) expand Show data source
RTECS
RP4200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
16-26-27-36/37/39 expand Show data source
23-26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H226-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C4H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 131970 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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