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Compound PDK0059

CAT: 0931-PDK0059-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0931-PDK0059-02Size:2 g
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CAS Number
135-00-2
Bioactivity
Compound PDK0059, with CAS No. 135-00-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound PDK0059 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
O=C(c1cccs1)c1ccccc1
Molecular Formula
C11H8OS
Molecular Weight
188.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Benzoylthiophene
CAS Number135-00-2
PubChem CID67262
IUPAC Namephenyl(thiophen-2-yl)methanone
Molecular FormulaC11H8OS
Molecular Weight188.25
XLogP2.9
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity185
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CS2
InChI
InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H
InChIKey
DWYFUJJWTRPARQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Benzoylthiophene
CAS: 135-00-2
CID: 67262
Formula: C11H8OS
MW: 188.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.25
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass188.02958605
Monoisotopic Mass188.02958605
Topological Polar Surface Area45.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity185
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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