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Home > Other Building Blocks > 137612-33-0
137612-33-0 | 1,4,6-Heptatrien-3-one, 7-(4-methoxyphenyl)-1,1-bis(methylthio)-, (E,E)- (9CI)
CAS No: 137612-33-0 Catalog No: AG0013MB MDL No:
Product Description
Catalog Number:
AG0013MB
Chemical Name:
1,4,6-Heptatrien-3-one, 7-(4-methoxyphenyl)-1,1-bis(methylthio)-, (E,E)- (9CI)
CAS Number:
137612-33-0
Molecular Formula:
C16H18O2S2
Molecular Weight:
306.4429
IUPAC Name:
7-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)hepta-1,4,6-trien-3-one
InChI:
InChI=1S/C16H18O2S2/c1-18-15-10-8-13(9-11-15)6-4-5-7-14(17)12-16(19-2)20-3/h4-12H,1-3H3
InChI Key:
RSAZKOSIZJYIBJ-UHFFFAOYSA-N
SMILES:
CSC(=CC(=O)/C=C/C=C/c1ccc(cc1)OC)SC
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.438g/mol
Monoisotopic Mass:
306.075g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
4.1
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