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Iberin

CAT: 0127-BUP04433-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04433-06Size:500 mg
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CAS Number
505-44-2
Synonyms
NSC 321801
Purity
=98%
Smiles
C(CS(C)=O)CN=C=S

Chemical Information

Iberin

Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, an apoptosis inducer and a plant metabolite. It is a sulfoxide and an isothiocyanate.

CAS Number505-44-2
PubChem CID10455
IUPAC Name1-isothiocyanato-3-methylsulfinylpropane
Molecular FormulaC5H9NOS2
Molecular Weight163.3
XLogP1
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity140
SMILES
CS(=O)CCCN=C=S
InChI
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
InChIKey
LELAOEBVZLPXAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iberin
CAS: 505-44-2
CID: 10455
Formula: C5H9NOS2
MW: 163.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.3
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass163.01255626
Monoisotopic Mass163.01255626
Topological Polar Surface Area80.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T15544-01Iberin
sc-364348R (-) Iberin
A20509-10Iberin 10mg
A20509-1Iberin 1mg
A20509-500Iberin 500mg
A20509-50Iberin 50mg
GTR19298506-01R- (−) -Iberin
A20509-100Iberin 100mg

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