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51333-80-3,MFCD00041079
Catalog No.:AA003I6J
51333-80-3 | 3-(Methylthio)phenyl isothiocyanate
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
98%
1 week  
$184.00   $129.00
- +
5g
98%
1 week  
$259.00   $182.00
- +
25g
98%
1 week  
$492.00   $344.00
- +
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Technical Information
Catalog Number:
AA003I6J
Chemical Name:
3-(Methylthio)phenyl isothiocyanate
CAS Number:
51333-80-3
Molecular Formula:
C8H7NS2
Molecular Weight:
181.2779
MDL Number:
MFCD00041079
IUPAC Name:
1-isothiocyanato-3-methylsulfanylbenzene
InChI:
InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChI Key:
IHKAGFVCXPFGRP-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)SC
Properties
Computed Properties
 
Complexity:
164  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.002g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.271g/mol
Monoisotopic Mass:
181.002g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  

Synonyms
 
3-(Methylthio)phenyl isothiocyanate 
51333-80-3 
AC1Q4H24 
SCHEMBL1457560 
CTK4J4060 
DTXSID10199333 
3-Methylthio-phenyl isothiocyanate 
ALBB-021401 
ZINC2168489 
4651AE 
BBL012570 
GEO-01966 
1-Isothiocyanato-3-(methylsulfanyl)benzene 
STK803254 
AKOS000212298 
1-isothiocyanato-3-(methylthio)benzene 
3-(methylsulfanyl)phenyl isothiocyanate 
FS-4464 
MCULE-9882054904 
1-isothiocyanato-3-methylsulfanylbenzene 
Benzene,1-isothiocyanato-3-(methylthio)- 
BP-12940 
3-(Methylthio)phenyl isothiocyanate, 97% 
IHKAGFVCXPFGRP-UHFFFAOYSA-N 
Benzene, 1-isothiocyanato-3-(methylthio)- 
DB-021729 
TR-018292 
FT-0613812 
ST50825171 
1-Isothiocyanato-3-(methylsulfanyl)benzene # 
A828540 
I09-2753 
W-200402 
C8H7NS2 
MFCD00041079 
3- PHENYLISOTHIOCYANATE 
3-(Methylthiophenyl) isothiocyanate 
CID142841 
ZINC02168489 
3-(Methylthio)phenyl isothiocyanate, 97% - 1G 1g 
(3-isothiocyanatophenyl)(methyl)sulfane 
1-isothiocyanato-3-methylsulfanyl-benzene 
ACMC-20anif 
AC1L3LY6 
3-methylthiobenzenisothiocyanate 
Literature
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