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17452-27-6 | Pyridine, 3-isothiocyanato-
CAS No: 17452-27-6 Catalog No: AG001ZQP MDL No:MFCD00052351
Product Description
Catalog Number:
AG001ZQP
Chemical Name:
Pyridine, 3-isothiocyanato-
CAS Number:
17452-27-6
Molecular Formula:
C6H4N2S
Molecular Weight:
136.1744
MDL Number:
MFCD00052351
IUPAC Name:
3-isothiocyanatopyridine
InChI:
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
InChI Key:
VMSZFBSYWXMXRF-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccnc1
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
136.01g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
136.172g/mol
Monoisotopic Mass:
136.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Isothiocyanates as derivatization reagents for amines in liquid chromatography/electrospray ionization-tandem mass spectrometry. | Biomedical chromatography : BMC 20100901 |
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