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Compound Fr12902

CAT: 0931-Fr12902-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12902-02Size:200 mg
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CAS Number
19228-91-2
Purity
0.9997
Bioactivity
Compound Fr12902, with CAS No. 19228-91-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12902 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
CC(C)(C)OC(=O)Nc1ccsc1
Molecular Formula
C9H13NO2S
Molecular Weight
199.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tert-butyl N-(thiophen-3-yl)carbamate
CAS Number19228-91-2
PubChem CID736476
IUPAC Nametert-butyl N-thiophen-3-ylcarbamate
Molecular FormulaC9H13NO2S
Molecular Weight199.27
XLogP1.7
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity189
SMILES
CC(C)(C)OC(=O)NC1=CSC=C1
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)10-7-4-5-13-6-7/h4-6H,1-3H3,(H,10,11)
InChIKey
PRWYQCYSADTIBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl N-(thiophen-3-yl)carbamate
CAS: 19228-91-2
CID: 736476
Formula: C9H13NO2S
MW: 199.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.27
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass199.06669983
Monoisotopic Mass199.06669983
Topological Polar Surface Area66.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity189
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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