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52260-30-7 | 2-(Methylthio)phenyl isocyanate
CAS No: 52260-30-7 Catalog No: AG003F3R MDL No:MFCD00037076
Product Description
Catalog Number:
AG003F3R
Chemical Name:
2-(Methylthio)phenyl isocyanate
CAS Number:
52260-30-7
Molecular Formula:
C8H7NOS
Molecular Weight:
165.2123
MDL Number:
MFCD00037076
IUPAC Name:
1-isocyanato-2-methylsulfanylbenzene
InChI:
InChI=1S/C8H7NOS/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChI Key:
WQXASSKJZYKJSI-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccccc1SC
Properties
Complexity:
166
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.025g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.21g/mol
Monoisotopic Mass:
165.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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