Home Other Building Blocks 3-(Methylthio)phenyl isothiocyanate

3-(Methylthio)phenyl isothiocyanate

CAS No.:
51333-80-3
Catalog Number:
AG003I9B
Molecular Formula:
C8H7NS2
Molecular Weight:
181.2779
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
1 week
United States
$189
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Product Description
Catalog Number:
AG003I9B
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
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  
Properties