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Compound Fr13899

CAT: 0931-Fr13899-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13899-02Size:200 mg
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CAS Number
18527-21-4
Purity
0.9824
Bioactivity
Compound Fr13899, with CAS No. 18527-21-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13899 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
Fc1ccc(SCC#N)cc1
Molecular Formula
C8H6FNS
Molecular Weight
167.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4-Fluorophenylthio)acetonitrile

2-[(4-Fluorophenyl)thio]acetonitrile is an aryl sulfide.

CAS Number18527-21-4
PubChem CID581375
IUPAC Name2-(4-fluorophenyl)sulfanylacetonitrile
Molecular FormulaC8H6FNS
Molecular Weight167.21
XLogP2.3
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity155
SMILES
C1=CC(=CC=C1F)SCC#N
InChI
InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
BJFLSPRQCMQITC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Fluorophenylthio)acetonitrile
CAS: 18527-21-4
CID: 581375
Formula: C8H6FNS
MW: 167.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.21
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass167.02049853
Monoisotopic Mass167.02049853
Topological Polar Surface Area49.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
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

Related Products

CatalogName
Fr13895-01Compound Fr13895
Fr13989-01Compound Fr13989
Fr13859-01Compound Fr13859
Fr13499-01Compound Fr13499
Fr13099-01Compound Fr13099
Fr13889-01Compound Fr13889
Fr13699-01Compound Fr13699
Fr13829-01Compound Fr13829
Fr13896-01Compound Fr13896
Fr13849-01Compound Fr13849

Alternative Products

CatalogName
ALX-550-516-M025Compound A
A8197-5.1Compound 56
C8444-50Compound C108
C5824-10GPR120 Compound A
B7337-5Compound 401
XXC35825-01Compound 3a
HY-U00358Compound 2
HY-14176-01Compound E
2573-5Compound 112254
1898-1000Compound 34

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