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136321-14-7 molecular structure
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[(13C)methylsulfanyl](13C)methane

ChemBase ID: 135853
Molecular Formular: C2H6S
Molecular Mass: 64.11934968
Monoisotopic Mass: 64.02573087
SMILES and InChIs

SMILES:
[13CH3]S[13CH3]
Canonical SMILES:
[13CH3]S[13CH3]
InChI:
InChI=1S/C2H6S/c1-3-2/h1-2H3/i1+1,2+1
InChIKey:
QMMFVYPAHWMCMS-ZDOIIHCHSA-N

Cite this record

CBID:135853 http://www.chembase.cn/molecule-135853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(13C)methylsulfanyl](13C)methane
IUPAC Traditional name
[(13C)methylsulfanyl](13C)methane
Synonyms
Dimethyl-13C2 sulfide
二甲基硫-13C2
CAS Number
136321-14-7
MDL Number
MFCD09842655
PubChem SID
162230124
PubChem CID
12203722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658170 external link Add to cart Please log in.
Data Source Data ID
PubChem 12203722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2235795  LogD (pH = 7.4) 1.2235795 
Log P 1.2235795  Molar Refractivity 18.8917 cm3
Polarizability 7.4785047 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-98 °C(lit.) expand Show data source
Boiling Point
38 °C(lit.) expand Show data source
Flash Point
-32.8 °F expand Show data source
-36 °C expand Show data source
Density
0.873 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1164 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1164 3/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 64.10 by atom % calculation expand Show data source
Linear Formula
13CH3S13CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658170 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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