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111-97-7,MFCD00013829
Catalog No.:AA003IB8
111-97-7 | 3,3-THIODIPROPIONITRILE
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3'-Thiodipropanenitrile
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Technical Information
Catalog Number:
AA003IB8
Chemical Name:
3,3-THIODIPROPIONITRILE
CAS Number:
111-97-7
Molecular Formula:
C6H8N2S
Molecular Weight:
140.2061
MDL Number:
MFCD00013829
IUPAC Name:
3-(2-cyanoethylsulfanyl)propanenitrile
InChI:
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChI Key:
NDVLTZFQVDXFAN-UHFFFAOYSA-N
SMILES:
N#CCCSCCC#N
EC Number:
203-926-5
UNII:
AUN83T85KS
Properties
Computed Properties
 
Complexity:
129  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.041g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
140.204g/mol
Monoisotopic Mass:
140.041g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Synonyms
 
3,3'-Thiodipropionitrile 
111-97-7 
beta,beta'-Thiodipropionitrile 
2-Cyanoethyl thioether 
PROPIONITRILE, 3,3'-THIODI- 
2,2'-Thiodiethylkyanid 
UNII-AUN83T85KS 
NSC 2040 
Thiodipropionitrile 
beta,beta'-Dicyanodiethyl sulfide 
2,2'-Thiodiethylkyanid [Czech] 
EINECS 203-926-5 
Propanenitrile, 3,3'-thiobis- 
3,3'-thiodipropanenitrile 
BRN 1701139 
Nitril kyseliny beta,beta'-thiodipropionove [Czech] 
AUN83T85KS 
AI3-16840 
NDVLTZFQVDXFAN-UHFFFAOYSA-N 
.beta.,.beta.'-Thiodipropionitrile 
3-(2-cyanoethylsulfanyl)propanenitrile 
.beta.,.beta.'-Dicyanodiethyl sulfide 
3-[(2-cyanoethyl)sulfanyl]propanenitrile 
Dicyanoethyl sulfide 
Propionitrile,3'-thiodi- 
WLN: NC2S2CN 
Propanenitrile,3'-thiobis- 
Nitril kyseliny .beta.,.beta.'-thiodipropionove 
3-(2-cyanoethylthio)propanenitrile 
Thiodipropionitril 
Thiobis(2-cyanoethane) 
3,3-Thiodipropionitrile 
Nitril kyseliny beta,beta'-thiodipropionove 
AC1L1QDQ 
2-Cyanoethyl sulfide 
Di(2-cyanoethyl) sulfide 
DSSTox_CID_6899 
AC1Q4SH8 
ACMC-1C7Y8 
bis(beta-cyanoethyl) sulfide 
DSSTox_RID_78241 
DSSTox_GSID_26899 
Bis-(2-cyanoethyl) sulphide 
4-03-00-00749 (Beilstein Handbook Reference) 
bis (beta-cyanoethyl) sulfide 
USAF HA-5 
bis-(beta-cyanoethyl) sulfide 
SCHEMBL361130 
CHEMBL3184544 
DTXSID9026899 
CTK7D0392 
NSC2040 
NSC-2040 
NSC39638 
NSC46434 
ZINC1577135 
Bis(2-cyanoethyl) sulfide 
Tox21_200226 
ANW-16356 
MFCD00013829 
NSC-39638 
NSC-46434 
SBB060057 
AKOS005362239 
MCULE-9488818018 
NE10741 
RTR-002345 
Sulfide, bis(2-cyanoethyl) 
NCGC00248568-01 
NCGC00257780-01 
AN-22676 
CAS-111-97-7 
CJ-25007 
DB-041025 
LS-124955 
TR-002345 
ST50409757 
3,3'-Thiodipropionitrile, >=97.0% (GC) 
Di(2-cyanoethyl)sulfide 
EN300-76718 
3,3 inverted exclamation marka-Thiodipropionitrile 
J-002680 
I14-17872 
InChI=1/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H 
bta,bta'-Thiodipropionitrile 
C6H8N2S 
beta,beta/'-Thiodipropionitrile 
CID8151 
C6-H8-N2-S 
3,3'-Thiodipropiononitrile 
Literature

Title: [The qualitative analysis method of the dissolved organic matter (DOM) for ABS wastewater].

Journal: Guang pu xue yu guang pu fen xi = Guang pu 20110301

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