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88050-63-9 | 2,4,6-Cycloheptatrien-1-one, 2-[(2-chloro-2-propenyl)thio]-5-methoxy-
CAS No: 88050-63-9 Catalog No: AG004ITX MDL No:
Product Description
Catalog Number:
AG004ITX
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-[(2-chloro-2-propenyl)thio]-5-methoxy-
CAS Number:
88050-63-9
Molecular Formula:
C11H11ClO2S
Molecular Weight:
242.7218
IUPAC Name:
2-(2-chloroprop-2-enylsulfanyl)-5-methoxycyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C11H11ClO2S/c1-8(12)7-15-11-6-4-9(14-2)3-5-10(11)13/h3-6H,1,7H2,2H3
InChI Key:
QBQPBCNGZMVUGE-UHFFFAOYSA-N
SMILES:
COc1ccc(c(=O)cc1)SCC(=C)Cl
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.017g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.717g/mol
Monoisotopic Mass:
242.017g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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