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2- (Allylthio) nicotinic acid

CAT: 0013-GTR19252303-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19252303-01Size:100 mg
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Description
2- (Allylthio) nicotinic acid
CAS Number
175135-25-8
Field of Research
Pharmacology & Drug Discovery
Smiles
OC (=O) C1=C (SCC=C) N=CC=C1
Molecular Formula
C9H9NO2S
Molecular Weight
195.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(Allylthio)nicotinic acid
CAS Number175135-25-8
PubChem CID1810568
IUPAC Name2-prop-2-enylsulfanylpyridine-3-carboxylic acid
Molecular FormulaC9H9NO2S
Molecular Weight195.24
XLogP1.9
Topological Polar Surface Area75.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity196
SMILES
C=CCSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C9H9NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h2-5H,1,6H2,(H,11,12)
InChIKey
KSBMXXMQUGZNSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Allylthio)nicotinic acid
CAS: 175135-25-8
CID: 1810568
Formula: C9H9NO2S
MW: 195.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.24
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass195.03539970
Monoisotopic Mass195.03539970
Topological Polar Surface Area75.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity196
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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