Benzisothiazole Sulphoxide

CAT: 1596-AR-Z01349-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-Z01349-01Size:10 Units

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CAS Number

128396-56-5

Synonyms

3- (Piperazin-1-yl) benzo[d]isothiazole 1-oxide

Molecular Formula

C11H13N3OS

Molecular Weight

235.31

API Name

Ziprasidone

Chemical Information

Benzisothiazole sulphoxide

CAS Number	128396-56-5
PubChem CID	15698633
IUPAC Name	3-piperazin-1-yl-1,2-benzothiazole 1-oxide
Molecular Formula	C11H13N3OS
Molecular Weight	235.31
XLogP	0.5
Topological Polar Surface Area	63.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	325

SMILES

C1CN(CCN1)C2=NS(=O)C3=CC=CC=C32

InChI

InChI=1S/C11H13N3OS/c15-16-10-4-2-1-3-9(10)11(13-16)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChIKey

MOBIZCKXBZKGFC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 128396-56-5

CID: 15698633

Formula: C11H13N3OS

MW: 235.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	235.31
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	235.07793322
Monoisotopic Mass	235.07793322
Topological Polar Surface Area	63.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	325
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

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