Vortioxetine Impurity 56

CAT: 1596-AR-V07013-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V07013-02Size:25 Units

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CAS Number

1293489-64-1

Molecular Formula

C16H18N2S

Molecular Weight

270.39

API Name

Vortioxetine

Chemical Information

Vortioxetine Impurity 38

CAS Number	1293489-64-1
PubChem CID	15046233
IUPAC Name	1-(2-phenylsulfanylphenyl)piperazine
Molecular Formula	C16H18N2S
Molecular Weight	270.4
XLogP	3.5
Topological Polar Surface Area	40.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	259

SMILES

C1CN(CCN1)C2=CC=CC=C2SC3=CC=CC=C3

InChI

InChI=1S/C16H18N2S/c1-2-6-14(7-3-1)19-16-9-5-4-8-15(16)18-12-10-17-11-13-18/h1-9,17H,10-13H2

InChIKey

ZHSLKEYCKRMUKN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1293489-64-1

CID: 15046233

Formula: C16H18N2S

MW: 270.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.4
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	270.11906976
Monoisotopic Mass	270.11906976
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	259
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes