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113679-39-3

113679-39-3 | 2,5-Cyclohexadiene-1,4-dione, 2-[(1,1-dimethylethyl)thio]-

CAS No: 113679-39-3 Catalog No: AG0009AB MDL No:

Product Description

Catalog Number:
AG0009AB
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-[(1,1-dimethylethyl)thio]-
CAS Number:
113679-39-3
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
IUPAC Name:
2-tert-butylsulfanylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C10H12O2S/c1-10(2,3)13-9-6-7(11)4-5-8(9)12/h4-6H,1-3H3
InChI Key:
DIWBYKBPDGOSMK-UHFFFAOYSA-N
SMILES:
CC(SC1=CC(=O)C=CC1=O)(C)C

Properties

Complexity:
305  
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:
2  
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  

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