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Compound 622864-56-6

CAT: 0931-TPL0245-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0245-01Size:200 mg
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CAS Number
622864-56-6
Purity
0.9945
Bioactivity
Compound 622864-56-6, with CAS No. 622864-56-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 622864-56-6 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
COc1ccc2sc(C=O)cc2c1
Molecular Formula
C10H8O2S
Molecular Weight
192.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Methoxybenzo[b]thiophene-2-carbaldehyde
CAS Number622864-56-6
PubChem CID25156139
IUPAC Name5-methoxy-1-benzothiophene-2-carbaldehyde
Molecular FormulaC10H8O2S
Molecular Weight192.24
XLogP2.7
Topological Polar Surface Area54.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity195
SMILES
COC1=CC2=C(C=C1)SC(=C2)C=O
InChI
InChI=1S/C10H8O2S/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-6H,1H3
InChIKey
BUOLMHIRVKNQJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methoxybenzo[b]thiophene-2-carbaldehyde
CAS: 622864-56-6
CID: 25156139
Formula: C10H8O2S
MW: 192.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.24
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass192.02450067
Monoisotopic Mass192.02450067
Topological Polar Surface Area54.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity195
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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