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111787-42-9 | 4(1H)-Pyrimidinone, 6-[(3-iodo-2-propynyl)thio]-2-(methylthio)-
CAS No: 111787-42-9 Catalog No: AG0081R2 MDL No:
Product Description
Catalog Number:
AG0081R2
Chemical Name:
4(1H)-Pyrimidinone, 6-[(3-iodo-2-propynyl)thio]-2-(methylthio)-
CAS Number:
111787-42-9
Molecular Formula:
C8H7IN2OS2
Molecular Weight:
338.1884
IUPAC Name:
4-(3-iodoprop-2-ynylsulfanyl)-2-methylsulfanyl-1H-pyrimidin-6-one
InChI:
InChI=1S/C8H7IN2OS2/c1-13-8-10-6(12)5-7(11-8)14-4-2-3-9/h5H,4H2,1H3,(H,10,11,12)
InChI Key:
DSNQBQKXTWPCII-UHFFFAOYSA-N
SMILES:
CSc1nc(=O)cc([nH]1)SCC#CI
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.904g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.181g/mol
Monoisotopic Mass:
337.904g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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