Pizotifen Impurity 1

CAT: 1299-RM-P092601-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P092601-01Size:10 mg

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CAS Number

1622-55-5

Synonyms

9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

Molecular Formula

C13H10OS

Molecular Weight

214.28

Target Alternative Name

Pizotifen

Product Name Synonym

9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

Chemical Information

9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

CAS Number	1622-55-5
PubChem CID	768492
IUPAC Name	6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-one
Molecular Formula	C13H10OS
Molecular Weight	214.28
XLogP	3.4
Topological Polar Surface Area	45.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	263

SMILES

C1CC2=C(C=CS2)C(=O)C3=CC=CC=C31

InChI

InChI=1S/C13H10OS/c14-13-10-4-2-1-3-9(10)5-6-12-11(13)7-8-15-12/h1-4,7-8H,5-6H2

InChIKey

JAGBUENUSNSSFW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1622-55-5

CID: 768492

Formula: C13H10OS

MW: 214.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	214.28
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	214.04523611
Monoisotopic Mass	214.04523611
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	263
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

Catalog	Name
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