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42841-31-6 molecular structure
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3-[(2-cyanoethyl)disulfanyl]propanenitrile

ChemBase ID: 149210
Molecular Formular: C6H8N2S2
Molecular Mass: 172.27112
Monoisotopic Mass: 172.01289027
SMILES and InChIs

SMILES:
C(CSSCCC#N)C#N
Canonical SMILES:
N#CCCSSCCC#N
InChI:
InChI=1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2
InChIKey:
HHEYGEJOMQFDFN-UHFFFAOYSA-N

Cite this record

CBID:149210 http://www.chembase.cn/molecule-149210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-cyanoethyl)disulfanyl]propanenitrile
IUPAC Traditional name
propionitrile, dithiodi-
Synonyms
3,3′-Dithiobis(propionitrile)
3,3′-二硫代二(丙腈)
CAS Number
42841-31-6
MDL Number
MFCD01695421
PubChem SID
162243378
24871965
PubChem CID
206101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
484717 external link Add to cart Please log in.
Data Source Data ID
PubChem 206101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.844497  LogD (pH = 7.4) 0.844497 
Log P 0.844497  Molar Refractivity 46.6182 cm3
Polarizability 17.643467 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-51 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
UG1750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
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-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
S2(CH2CH2CN)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 484717 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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