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Compound Fr13831

CAT: 0931-Fr13831-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13831-02Size:10 mg
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CAS Number
28686-90-0
Purity
0.9847
Bioactivity
Compound Fr13831, with CAS No. 28686-90-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13831 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
COC(=O)C1=CC(C)=CS1
Molecular Formula
C7H8O2S
Molecular Weight
156.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 4-methylthiophene-2-carboxylate
CAS Number28686-90-0
PubChem CID2777593
IUPAC Namemethyl 4-methylthiophene-2-carboxylate
Molecular FormulaC7H8O2S
Molecular Weight156.20
XLogP2.2
Topological Polar Surface Area54.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity136
SMILES
CC1=CSC(=C1)C(=O)OC
InChI
InChI=1S/C7H8O2S/c1-5-3-6(10-4-5)7(8)9-2/h3-4H,1-2H3
InChIKey
YUJMWNYIBNSQPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-methylthiophene-2-carboxylate
CAS: 28686-90-0
CID: 2777593
Formula: C7H8O2S
MW: 156.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.20
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass156.02450067
Monoisotopic Mass156.02450067
Topological Polar Surface Area54.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity136
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
Fr13830-01Compound Fr13830
Fr13841-01Compound Fr13841
Fr13811-01Compound Fr13811
Fr13731-01Compound Fr13731
Fr13838-01Compound Fr13838
Fr13813-01Compound Fr13813
Fr13431-01Compound Fr13431
Fr13131-01Compound Fr13131
Fr13631-01Compound Fr13631
Fr13835-01Compound Fr13835

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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