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30984-27-1 | 1,3-Pentanedione, 4-methyl-1-(2-thienyl)-
CAS No: 30984-27-1 Catalog No: AG0031U0 MDL No:
Product Description
Catalog Number:
AG0031U0
Chemical Name:
1,3-Pentanedione, 4-methyl-1-(2-thienyl)-
CAS Number:
30984-27-1
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
IUPAC Name:
4-methyl-1-thiophen-2-ylpentane-1,3-dione
InChI:
InChI=1S/C10H12O2S/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-5,7H,6H2,1-2H3
InChI Key:
XRTHXGCCCJCFGT-UHFFFAOYSA-N
SMILES:
O=C(C(C)C)CC(=O)c1cccs1
NSC Number:
80390
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.264g/mol
Monoisotopic Mass:
196.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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