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Compound PDK0416

CAT: 0013-GTR19270205-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19270205-02Size:2 g
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Description
Compound PDK0416, with CAS No. 95-15-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound PDK0416 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.
CAS Number
95-15-8
Purity
99.54% (May vary between batches)
Smiles
S1C=CC2=CC=CC=C12
Molecular Formula
C8H6S
Molecular Weight
134.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzo(B)Thiophene

1-benzothiophene is a benzothiophene and a member of 1-benzothiophenes.

CAS Number95-15-8
PubChem CID7221
IUPAC Name1-benzothiophene
Molecular FormulaC8H6S
Molecular Weight134.20
XLogP3.1
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity101
SMILES
C1=CC=C2C(=C1)C=CS2
InChI
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey
FCEHBMOGCRZNNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzo(B)Thiophene
CAS: 95-15-8
CID: 7221
Formula: C8H6S
MW: 134.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.20
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass134.01902136
Monoisotopic Mass134.01902136
Topological Polar Surface Area28.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
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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