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6299-25-8 | 4,6-Dichloro-2-(methylthio);pyrimidine
CAS No: 6299-25-8 Catalog No: AG003KJ3 MDL No:MFCD00006086
Product Description
Catalog Number:
AG003KJ3
Chemical Name:
4,6-Dichloro-2-(methylthio);pyrimidine
CAS Number:
6299-25-8
Molecular Formula:
C5H4Cl2N2S
Molecular Weight:
195.0697
MDL Number:
MFCD00006086
IUPAC Name:
4,6-dichloro-2-methylsulfanylpyrimidine
InChI:
InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
InChI Key:
FCMLONIWOAGZJX-UHFFFAOYSA-N
SMILES:
CSc1nc(Cl)cc(n1)Cl
EC Number:
228-577-6
NSC Number:
44560
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.947g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.061g/mol
Monoisotopic Mass:
193.947g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111015 |
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