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130689-05-3 | 4H-1-Benzothiopyran-4-one, 3-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-6-methoxy-, (Z)- (9CI)
CAS No: 130689-05-3 Catalog No: AG000UTF MDL No:
Product Description
Catalog Number:
AG000UTF
Chemical Name:
4H-1-Benzothiopyran-4-one, 3-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-6-methoxy-, (Z)- (9CI)
CAS Number:
130689-05-3
Molecular Formula:
C18H14O4S
Molecular Weight:
326.3664
IUPAC Name:
3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one
InChI:
InChI=1S/C18H14O4S/c1-20-13-3-5-17-14(8-13)18(19)12(9-23-17)6-11-2-4-15-16(7-11)22-10-21-15/h2-8H,9-10H2,1H3
InChI Key:
QFBKJAKGMWLZTC-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCO3)/CS2
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.061g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.366g/mol
Monoisotopic Mass:
326.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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