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ZINC00656922 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothio

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摘 要:ZINC00656922 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one,Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C=C3C(=O)C4=CC=CC=C4S3)Br,InChI: InChI=1/C16H9BrO3S/c17-11-7-13-12(19-8-20-13)5-9(11)6-15-16(18)10-3-1-2-,4-14(10)21-15/h1-7H,8H2,
[Synonyms]
ZINC00656922
[Structure]
ZINC00656922 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothio

[ Properties Computed from Structure]
Molecular Weight361.20986 [g/mol]
Molecular FormulaC16H9BrO3S
XLogP4.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count1
Exact Mass359.945577
MonoIsotopic Mass359.945577
Topological Polar Surface Area35.5
Heavy Atom Count21
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
Canonical SMILES: C1OC2=C(O1)C=C(C(=C2)C=C3C(=O)C4=CC=CC=C4S3)Br
InChI: InChI=1/C16H9BrO3S/c17-11-7-13-12(19-8-20-13)5-9(11)6-15-16(18)10-3-1-2-
4-14(10)21-15/h1-7H,8H2

 
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