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3-Bromo-vortioxetine Hydrobromide

CAT: 0572-TRC-B689170-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689170-100MGSize:100 mg
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CAS Number
2725536-51-4
Synonyms
1-(2-((3-Bromo-2,4-dimethylphenyl)thio)phenyl)piperazine Hydrobromid
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
CC1=C(SC2=CC=CC=C2N3CCNCC3)C=CC(C)=C1Br.Br
Molecular Formula
C18H21BrN2S • HBr
Molecular Weight
458.25
InChI
InChI=1S/C18H21BrN2S.BrH/c1-13-7-8-16(14(2)18(13)19)22-17-6-4-3-5-15(17)21-11-9-20-10-12-21;/h3-8,20H,9-12H2,1-2H3;1H
Shipping Conditions
Room Temperature

Chemical Information

3-Bromo-vortioxetine Hydrobromide
CAS Number2725536-51-4
PubChem CID171382419
IUPAC Name1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
Molecular FormulaC18H22Br2N2S
Molecular Weight458.3
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity348
SMILES
CC1=C(C(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C)Br.Br
InChI
InChI=1S/C18H21BrN2S.BrH/c1-13-7-8-16(14(2)18(13)19)22-17-6-4-3-5-15(17)21-11-9-20-10-12-21;/h3-8,20H,9-12H2,1-2H3;1H
InChIKey
YUHHIMMHWAGFCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-vortioxetine Hydrobromide
CAS: 2725536-51-4
CID: 171382419
Formula: C18H22Br2N2S
MW: 458.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass457.98500
Monoisotopic Mass455.98705
Topological Polar Surface Area40.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity348
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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