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2,7-Dimethoxy-9H-Thioxanthen-9-One

CAT: 0127-OR1027771-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1027771-01Size:100 mg
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CAS Number
435344-88-0
Synonyms
2,7-dimethoxythioxanthen-9-one
Purity
98%
Smiles
COC1=CC2=C(C=C1)SC3=C(C2=O)C=C(C=C3)OC

Chemical Information

2,7-Dimethoxy-9H-thioxanthen-9-one
CAS Number435344-88-0
PubChem CID139757107
IUPAC Name2,7-dimethoxythioxanthen-9-one
Molecular FormulaC15H12O3S
Molecular Weight272.3
XLogP3.9
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity316
SMILES
COC1=CC2=C(C=C1)SC3=C(C2=O)C=C(C=C3)OC
InChI
InChI=1S/C15H12O3S/c1-17-9-3-5-13-11(7-9)15(16)12-8-10(18-2)4-6-14(12)19-13/h3-8H,1-2H3
InChIKey
SQCBHRQQQSBAON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,7-Dimethoxy-9H-thioxanthen-9-one
CAS: 435344-88-0
CID: 139757107
Formula: C15H12O3S
MW: 272.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.3
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass272.05071541
Monoisotopic Mass272.05071541
Topological Polar Surface Area60.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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