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100596-16-5 | 2,4-Pentanedione, 3-(1,3-dithian-2-yl)-
CAS No: 100596-16-5 Catalog No: AG0002F6 MDL No:MFCD01096960
Product Description
Catalog Number:
AG0002F6
Chemical Name:
2,4-Pentanedione, 3-(1,3-dithian-2-yl)-
CAS Number:
100596-16-5
Molecular Formula:
C9H14O2S2
Molecular Weight:
218.3363
MDL Number:
MFCD01096960
IUPAC Name:
3-(1,3-dithian-2-yl)pentane-2,4-dione
InChI:
InChI=1S/C9H14O2S2/c1-6(10)8(7(2)11)9-12-4-3-5-13-9/h8-9H,3-5H2,1-2H3
InChI Key:
SIXJXSOUXQYKBQ-UHFFFAOYSA-N
SMILES:
CC(=O)C(C1SCCCS1)C(=O)C
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.044g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.329g/mol
Monoisotopic Mass:
218.044g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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