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1014-99-9,MFCD00019768
Catalog No.:AA0004C1
1014-99-9 | P-Xylylene dithiocyanate
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  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0004C1
Chemical Name:
P-Xylylene dithiocyanate
CAS Number:
1014-99-9
Molecular Formula:
C10H8N2S2
Molecular Weight:
220.3139
MDL Number:
MFCD00019768
IUPAC Name:
[4-(thiocyanatomethyl)phenyl]methyl thiocyanate
InChI:
InChI=1S/C10H8N2S2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
InChI Key:
ZMFLUYPLYCZQDR-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccc(cc1)CN=C=S
Properties
Computed Properties
 
Complexity:
224  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.013g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.308g/mol
Monoisotopic Mass:
220.013g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

Synonyms
 
p-Xylylene Dithiocyanate 
1014-99-9 
alpha,alpha'-Dithiocyanato-p-xylene 
ZINC2163461 
ANW-14478 
MFCD00019768 
1,4-phenylenebis(methylene)thiocyanate 
AKOS024332888 
MCULE-1195698995 
TC-103223 
FT-0633249 
[4-(thiocyanatomethyl)phenyl]methyl thiocyanate 
1,4-bis(thiocyanatomethyl)benzene 
CID4460705 
X0060 
p-XTC 
p-Xylylenedithiocyanate 
AC1NB0VG 
ACMC-2097vk 
SCHEMBL4941438 
CTK8A8995 
DTXSID40403516 
Literature

Title: Mechanisms of organoselenium compounds in chemoprevention: effects on transcription factor-DNA binding.

Journal: Nutrition and cancer 20010101

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