Home Other Building Blocks 100961-52-2
100961-52-2,MFCD02755584
Catalog No.:AA00038J
100961-52-2 | 2-((4-Cyanobenzyl)thio)benzoic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
95.0%
3 weeks  
$187.00   $131.00
- +
500mg
95.0%
3 weeks  
$287.00   $201.00
- +
1g
95.0%
3 weeks  
$403.00   $282.00
- +
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Technical Information
Catalog Number:
AA00038J
Chemical Name:
2-((4-Cyanobenzyl)thio)benzoic acid
CAS Number:
100961-52-2
Molecular Formula:
C15H11NO2S
Molecular Weight:
269.3183
MDL Number:
MFCD02755584
IUPAC Name:
2-[(4-cyanophenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)
InChI Key:
NCFIAZPXLCPUKJ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CSc1ccccc1C(=O)O
Properties
Computed Properties
 
Complexity:
354  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.051g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
269.318g/mol
Monoisotopic Mass:
269.051g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  

Synonyms
 
2-(4-Cyano-benzylsulfanyl)-benzoic acid 
100961-52-2 
CTK3J9395 
DTXSID60368638 
ZINC3316900 
AKOS000116599 
MCULE-7070285768 
NE36174 
2-(4-Cyano-benzylsulfanyl)benzoic acid 
SEL10401171 
RT-007108 
Benzoic acid, 2-[[(4-cyanophenyl)methyl]thio]- 
2-((4-Cyanobenzyl)thio)benzoic acid 
SR-01000043987 
SR-01000043987-1 
CID2432646 
EN300-04811 
Benzoic acid,2-[[(4-cyanophenyl)methyl]thio]- 
2-{[(4-cyanophenyl)methyl]sulfanyl}benzoic acid 
ACMC-20dvew 
AC1M6YRI 
2-[(4-cyanophenyl)methylsulfanyl]benzoic Acid 
AC1Q72MA 
Literature
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