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2-Mercaptonicotinoyl chloride

CAT: 0127-OR1003170-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1003170-01Size:250 mg
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CAS Number
97936-36-2
MDL Number
MFCD18089213
Purity
95%
Smiles
Sc1ncccc1C(Cl)=O

Chemical Information

2-Mercaptonicotinoyl chloride
CAS Number97936-36-2
PubChem CID15513034
IUPAC Name2-sulfanylidene-1H-pyridine-3-carbonyl chloride
Molecular FormulaC6H4ClNOS
Molecular Weight173.62
XLogP1.5
Topological Polar Surface Area61.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity244
SMILES
C1=CNC(=S)C(=C1)C(=O)Cl
InChI
InChI=1S/C6H4ClNOS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H,8,10)
InChIKey
IEOCQXBIBWJRGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Mercaptonicotinoyl chloride
CAS: 97936-36-2
CID: 15513034
Formula: C6H4ClNOS
MW: 173.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.62
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass172.9702126
Monoisotopic Mass172.9702126
Topological Polar Surface Area61.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity244
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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