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88050-73-1 | 2,4,6-Cycloheptatrien-1-one, 2-(1-propynylthio)-
CAS No: 88050-73-1 Catalog No: AG004FOR MDL No:
Product Description
Catalog Number:
AG004FOR
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-(1-propynylthio)-
CAS Number:
88050-73-1
Molecular Formula:
C10H8OS
Molecular Weight:
176.2349
IUPAC Name:
2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C10H8OS/c1-2-8-12-10-7-5-3-4-6-9(10)11/h3-7H,1H3
InChI Key:
QJIABVMRBPQTPA-UHFFFAOYSA-N
SMILES:
CC#CSc1cccccc1=O
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.03g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.233g/mol
Monoisotopic Mass:
176.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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