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117081-57-9 | Benzene, 1-methoxy-4-[1-[(phenylthio)methyl]ethenyl]-
CAS No: 117081-57-9 Catalog No: AG000DOP MDL No:
Product Description
Catalog Number:
AG000DOP
Chemical Name:
Benzene, 1-methoxy-4-[1-[(phenylthio)methyl]ethenyl]-
CAS Number:
117081-57-9
Molecular Formula:
C16H16OS
Molecular Weight:
256.3626
IUPAC Name:
1-methoxy-4-(3-phenylsulfanylprop-1-en-2-yl)benzene
InChI:
InChI=1S/C16H16OS/c1-13(12-18-16-6-4-3-5-7-16)14-8-10-15(17-2)11-9-14/h3-11H,1,12H2,2H3
InChI Key:
NQTVBWLVKGTPMO-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=C)CSc1ccccc1
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.092g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.363g/mol
Monoisotopic Mass:
256.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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