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100673-04-9 | 2,4-Hexanedione, 3-(1,3-dithiol-2-ylidene)-
CAS No: 100673-04-9 Catalog No: AG0002M8 MDL No:
Product Description
Catalog Number:
AG0002M8
Chemical Name:
2,4-Hexanedione, 3-(1,3-dithiol-2-ylidene)-
CAS Number:
100673-04-9
Molecular Formula:
C9H10O2S2
Molecular Weight:
214.3045
IUPAC Name:
3-(1,3-dithiol-2-ylidene)hexane-2,4-dione
InChI:
InChI=1S/C9H10O2S2/c1-3-7(11)8(6(2)10)9-12-4-5-13-9/h4-5H,3H2,1-2H3
InChI Key:
YIXBVBVXOXRORU-UHFFFAOYSA-N
SMILES:
CCC(=O)C(=C1SC=CS1)C(=O)C
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.012g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.297g/mol
Monoisotopic Mass:
214.012g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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