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101901-11-5 | Acetic acid, 2-[(3,6-dioxo-1,4-cyclohexadien-1-yl)thio]-, ethyl ester
CAS No: 101901-11-5 Catalog No: AG0005VO MDL No:
Product Description
Catalog Number:
AG0005VO
Chemical Name:
Acetic acid, 2-[(3,6-dioxo-1,4-cyclohexadien-1-yl)thio]-, ethyl ester
CAS Number:
101901-11-5
Molecular Formula:
C10H10O4S
Molecular Weight:
226.2490
IUPAC Name:
ethyl 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylacetate
InChI:
InChI=1S/C10H10O4S/c1-2-14-10(13)6-15-9-5-7(11)3-4-8(9)12/h3-5H,2,6H2,1H3
InChI Key:
YOOURLKQOSBGCQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CSC1=CC(=O)C=CC1=O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.03g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.246g/mol
Monoisotopic Mass:
226.03g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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