Home Other Building Blocks 2,4-Pentanedione, 3-(2-pyrimidinylthio)-

2,4-Pentanedione, 3-(2-pyrimidinylthio)-

CAS No.:
175277-25-5
Catalog Number:
AG0020S6
Molecular Formula:
C9H10N2O2S
Molecular Weight:
210.2529
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Product Description
Catalog Number:
AG0020S6
Chemical Name:
2,4-Pentanedione, 3-(2-pyrimidinylthio)-
CAS Number:
175277-25-5
Molecular Formula:
C9H10N2O2S
Molecular Weight:
210.2529
MDL Number:
MFCD00178515
IUPAC Name:
3-pyrimidin-2-ylsulfanylpentane-2,4-dione
InChI:
InChI=1S/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3
InChI Key:
PFADKNBSIBFUDF-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(=O)C)Sc1ncccn1
Properties
Complexity:
213  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.046g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.251g/mol
Monoisotopic Mass:
210.046g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Properties