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MY33-3 hydrochloride

CAT: 0013-GTR19186159-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186159-01Size:25 mg
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Description
MY33-3 hydrochloride
CAS Number
2204280-42-0
Field of Research
Metabolism Research
Smiles
Cl.FC (F) (F) Sc1ccc (CNCc2ccc (SC (F) (F) F) cc2) cc1
Molecular Formula
C16H14ClF6NS2
Molecular Weight
433.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MY33-3 (hydrochloride)
CAS Number2204280-42-0
PubChem CID164516786
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine;hydrochloride
Molecular FormulaC16H14ClF6NS2
Molecular Weight433.9
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity349
SMILES
C1=CC(=CC=C1CNCC2=CC=C(C=C2)SC(F)(F)F)SC(F)(F)F.Cl
InChI
InChI=1S/C16H13F6NS2.ClH/c17-15(18,19)24-13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)25-16(20,21)22;/h1-8,23H,9-10H2;1H
InChIKey
NCXYCGGCHBSQDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MY33-3 (hydrochloride)
CAS: 2204280-42-0
CID: 164516786
Formula: C16H14ClF6NS2
MW: 433.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass433.0160385
Monoisotopic Mass433.0160385
Topological Polar Surface Area62.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity349
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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