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ZINC01038270,KM 04358, 6,6-dimethyl-3-methylsulfanyl-1-(2-methylsulfan

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摘 要:ZINC01038270,KM 04358, 6,6-dimethyl-3-methylsulfanyl-1-(2-methylsulfanylpyrimidin-4-yl)-5,,7-dihydro-2-benzothiophen-4-one,Canonical SMILES: CC1(CC2=C(SC(=C2C(=O)C1)SC)C3=NC(=NC=C3)SC)C,InChI: InChI=1/C16H18N2OS3/c1-16(2)7-9-12(11(19)8-16)14(20-3)22-
[Synonyms]
ZINC01038270
KM 04358

[Structure]
ZINC01038270,KM 04358, 6,6-dimethyl-3-methylsulfanyl-1-(2-methylsulfan

[ Properties Computed from Structure]
Molecular Weight350.52192 [g/mol]
Molecular FormulaC16H18N2OS3
XLogP2.8
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass350.058125
MonoIsotopic Mass350.058125
Topological Polar Surface Area42.9
Heavy Atom Count22
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6,6-dimethyl-3-methylsulfanyl-1-(2-methylsulfanylpyrimidin-4-yl)-5,
7-dihydro-2-benzothiophen-4-one
Canonical SMILES: CC1(CC2=C(SC(=C2C(=O)C1)SC)C3=NC(=NC=C3)SC)C
InChI: InChI=1/C16H18N2OS3/c1-16(2)7-9-12(11(19)8-16)14(20-3)22-13(9)10-5-6-17-
15(18-10)21-4/h5-6H,7-8H2,1-4H3

 
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