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Compound Fr14518

CAT: 0013-GTR19270115-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270115-02Size:5 mg
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Description
Compound Fr14518, with CAS No. 207307-49-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14518 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
207307-49-1
Smiles
CC1 (C) Cc2c (sc (SCCO) c2C (=O) C1) C#N
Molecular Formula
C13H15NO2S2
Molecular Weight
281.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile is an aryl sulfide.

CAS Number207307-49-1
PubChem CID2821030
IUPAC Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
Molecular FormulaC13H15NO2S2
Molecular Weight281.4
XLogP2.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity388
SMILES
CC1(CC2=C(SC(=C2C(=O)C1)SCCO)C#N)C
InChI
InChI=1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
InChIKey
CMWFCBOESGCWLQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CAS: 207307-49-1
CID: 2821030
Formula: C13H15NO2S2
MW: 281.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass281.05442107
Monoisotopic Mass281.05442107
Topological Polar Surface Area115 Ų
Heavy Atom Count18
Formal Charge0
Complexity388
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

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GTR19269940-01Compound Fr13618
GTR19269894-01Compound Fr13218
GTR19270117-01Compound Fr14527
GTR19270116Compound Fr14522

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
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090

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