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Ethylmethylthiambutene HCl

CAT: 0013-GTR19241884-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241884-01Size:10 mg
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Description
Ethylmethylthiambutene is a synthetic opioid analgesic used in pharmacological research to study pain mechanisms and addiction. Its potency and abuse liability are comparable to morphine, making it a relevant compound for in vitro receptor binding assays and in vivo behavioral studies.
CAS Number
64037-50-9
Field of Research
Pharmacology & Drug Discovery
Smiles
Cl.S1C=CC=C1C (=CC (N (C) CC) C) C=2SC=CC2
Molecular Formula
C15H20ClNS2
Molecular Weight
313.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethylmethylthiambutene hydrochloride
CAS Number64037-50-9
PubChem CID71316645
IUPAC NameN-ethyl-N-methyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride
Molecular FormulaC15H20ClNS2
Molecular Weight313.9
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity272
SMILES
CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2.Cl
InChI
InChI=1S/C15H19NS2.ClH/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15;/h5-12H,4H2,1-3H3;1H
InChIKey
ISXRXBARLXCMSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethylmethylthiambutene hydrochloride
CAS: 64037-50-9
CID: 71316645
Formula: C15H20ClNS2
MW: 313.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass313.0725697
Monoisotopic Mass313.0725697
Topological Polar Surface Area59.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity272
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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