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114577-54-7 | 1,4-Pentadien-3-one, 5-(3-methoxyphenyl)-1,1-bis(methylthio)-, (E)- (9CI)
CAS No: 114577-54-7 Catalog No: AG000EQ9 MDL No:
Product Description
Catalog Number:
AG000EQ9
Chemical Name:
1,4-Pentadien-3-one, 5-(3-methoxyphenyl)-1,1-bis(methylthio)-, (E)- (9CI)
CAS Number:
114577-54-7
Molecular Formula:
C14H16O2S2
Molecular Weight:
280.4056
IUPAC Name:
5-(3-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
InChI:
InChI=1S/C14H16O2S2/c1-16-13-6-4-5-11(9-13)7-8-12(15)10-14(17-2)18-3/h4-10H,1-3H3
InChI Key:
JNKSJBLGGZASOK-UHFFFAOYSA-N
SMILES:
CSC(=CC(=O)/C=C/c1cccc(c1)OC)SC
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.059g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.4g/mol
Monoisotopic Mass:
280.059g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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