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13187-71-8 | 1,3-Dithiolan-4-one, 5,5-dimethyl-2-(1-methyl-2-oxopropylidene)-
CAS No: 13187-71-8 Catalog No: AG000ZV3 MDL No:
Product Description
Catalog Number:
AG000ZV3
Chemical Name:
1,3-Dithiolan-4-one, 5,5-dimethyl-2-(1-methyl-2-oxopropylidene)-
CAS Number:
13187-71-8
Molecular Formula:
C9H12O2S2
Molecular Weight:
216.3204
IUPAC Name:
5,5-dimethyl-2-(3-oxobutan-2-ylidene)-1,3-dithiolan-4-one
InChI:
InChI=1S/C9H12O2S2/c1-5(6(2)10)7-12-8(11)9(3,4)13-7/h1-4H3
InChI Key:
PWHRTPHKQCTVTC-UHFFFAOYSA-N
SMILES:
CC(=O)C(=C1SC(=O)C(S1)(C)C)C
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.028g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.313g/mol
Monoisotopic Mass:
216.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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