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102236-72-6,MFCD11134672
Catalog No.:AA0006XC
102236-72-6 | Propanenitrile, 3-[(4-methoxyphenyl)thio]-
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Technical Information
Catalog Number:
AA0006XC
Chemical Name:
Propanenitrile, 3-[(4-methoxyphenyl)thio]-
CAS Number:
102236-72-6
Molecular Formula:
C10H11NOS
Molecular Weight:
193.2654
MDL Number:
MFCD11134672
IUPAC Name:
3-(4-methoxyphenyl)sulfanylpropanenitrile
InChI:
InChI=1S/C10H11NOS/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,8H2,1H3
InChI Key:
OFZISNCXBQYGRE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)SCCC#N
Properties
Computed Properties
 
Complexity:
179  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.056g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.264g/mol
Monoisotopic Mass:
193.056g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
58.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
3-[(4-methoxyphenyl)sulfanyl]propanenitrile 
102236-72-6 
3-(4-Methoxyphenylthio)propanenitrile 
AKOS000217300 
MCULE-6368704912 
NE26042 
Z103338286 
3-(4-methoxyphenyl)sulfanylpropanenitrile 
Propanenitrile, 3-[(4-methoxyphenyl)thio]- 
ACMC-20m58m 
SCHEMBL16583152 
CTK0D9180 
DTXSID90651404 
OFZISNCXBQYGRE-UHFFFAOYSA-N 
3-(4-methoxyphenyl)thiopropionitrile 
ZINC19847623 
Literature
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