Ranitidine-N, S-dioxide

CAT: 0024-sc-219951Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-219951Size:5 mg

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CAS Number

1185237-42-6

Chemical Information

Ranitidine N,S-Dioxide

CAS Number	1185237-42-6
PubChem CID	45359096
IUPAC Name	N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfinylmethyl]furan-2-yl]methanamine oxide
Molecular Formula	C13H22N4O5S
Molecular Weight	346.41
XLogP	-0.4
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	23
Formal Charge	0
Complexity	452

SMILES

CN/C(=C\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)C[N+](C)(C)[O-]

InChI

InChI=1S/C13H22N4O5S/c1-14-13(8-16(18)19)15-6-7-23(21)10-12-5-4-11(22-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

InChIKey

LUDYETSZJZHPPA-MDWZMJQESA-N

Chemical Structure

2D Structure

CAS: 1185237-42-6

CID: 45359096

Formula: C13H22N4O5S

MW: 346.41

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.41
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	346.13109099
Monoisotopic Mass	346.13109099
Topological Polar Surface Area	137 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-215792	Ranitidine S-Oxide
sc-215791	Ranitidine N-Oxide
sc-503945	Brobactam S, S-Dioxide
sc-203679	Ranitidine
sc-497636	Dimethylaminomethylfurylmethylthioethyl Ranitidine [Ranitidine BP impurity A]
sc-396316	Meclizine N, N′-Dioxide
sc-481471	Aripiprazole N, N-Dioxide
sc-502577	6,6-Dibromopenicillanic Acid S, S-Dioxide
sc-204874	Ranitidine hydrochloride
sc-207544	Desmethyl Ranitidine