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114971-92-5 | 2,5-Cyclohexadiene-1,4-dione, 2-[(2-hydroxyethyl)thio]-3,5,6-trimethyl-
CAS No: 114971-92-5 Catalog No: AG000FIP MDL No:
Product Description
Catalog Number:
AG000FIP
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-[(2-hydroxyethyl)thio]-3,5,6-trimethyl-
CAS Number:
114971-92-5
Molecular Formula:
C11H14O3S
Molecular Weight:
226.2921
IUPAC Name:
2-(2-hydroxyethylsulfanyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C11H14O3S/c1-6-7(2)10(14)11(15-5-4-12)8(3)9(6)13/h12H,4-5H2,1-3H3
InChI Key:
NARMRCXUDGIQHR-UHFFFAOYSA-N
SMILES:
OCCSC1=C(C)C(=O)C(=C(C1=O)C)C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.066g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.29g/mol
Monoisotopic Mass:
226.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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