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128742-65-4 | 2,4,6-Cycloheptatriene-1-thione, 2-(methylthio)-
CAS No: 128742-65-4 Catalog No: AG000YD8 MDL No:
Product Description
Catalog Number:
AG000YD8
Chemical Name:
2,4,6-Cycloheptatriene-1-thione, 2-(methylthio)-
CAS Number:
128742-65-4
Molecular Formula:
C8H8S2
Molecular Weight:
168.2791
IUPAC Name:
2-methylsulfanylcyclohepta-2,4,6-triene-1-thione
InChI:
InChI=1S/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
InChI Key:
GTDWDLRADNMJHQ-UHFFFAOYSA-N
SMILES:
CSc1cccccc1=S
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.007g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.272g/mol
Monoisotopic Mass:
168.007g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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