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19715-56-1 | Benzene, 1-isothiocyanato-4-(phenylthio)-
CAS No: 19715-56-1 Catalog No: AG002AMA MDL No:
Product Description
Catalog Number:
AG002AMA
Chemical Name:
Benzene, 1-isothiocyanato-4-(phenylthio)-
CAS Number:
19715-56-1
Molecular Formula:
C13H9NS2
Molecular Weight:
243.3473
IUPAC Name:
1-isothiocyanato-4-phenylsulfanylbenzene
InChI:
InChI=1S/C13H9NS2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
InChI Key:
LABPJLAHFIJLNU-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)Sc1ccccc1
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.018g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.342g/mol
Monoisotopic Mass:
243.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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