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Ranitidine Impurity 2

CAT: 1299-RM-R142028-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R142028-01Size:10 mg
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CAS Number
66357-41-3
Synonyms
(E) -2- ((1- (methylamino) -2-nitrovinyl) amino) ethanethiol
Molecular Formula
C5H11N3O2S
Molecular Weight
177.22
Target Alternative Name
Ranitidine
Product Name Synonym
(E) -2- ((1- (methylamino) -2-nitrovinyl) amino) ethanethiol

Chemical Information

2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
CAS Number66357-41-3
PubChem CID3037436
IUPAC Name2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
Molecular FormulaC5H11N3O2S
Molecular Weight177.23
XLogP0.8
Topological Polar Surface Area70.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity154
SMILES
CN/C(=C\[N+](=O)[O-])/NCCS
InChI
InChI=1S/C5H11N3O2S/c1-6-5(4-8(9)10)7-2-3-11/h4,6-7,11H,2-3H2,1H3/b5-4+
InChIKey
JZCXCGRGVDXRDQ-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of 2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethanethiol
CAS: 66357-41-3
CID: 3037436
Formula: C5H11N3O2S
MW: 177.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.23
XLogP30.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass177.05719778
Monoisotopic Mass177.05719778
Topological Polar Surface Area70.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity154
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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