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13739-55-4 | Benzene, 1-isocyanato-2-(phenylthio)-
CAS No: 13739-55-4 Catalog No: AG001388 MDL No:
Product Description
Catalog Number:
AG001388
Chemical Name:
Benzene, 1-isocyanato-2-(phenylthio)-
CAS Number:
13739-55-4
Molecular Formula:
C13H9NOS
Molecular Weight:
227.2817
IUPAC Name:
1-isocyanato-2-phenylsulfanylbenzene
InChI:
InChI=1S/C13H9NOS/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChI Key:
OBIGPOGFLBZPFB-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccccc1Sc1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.281g/mol
Monoisotopic Mass:
227.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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