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123972-89-4 | Acetic acid, 2-[(ethoxythioxomethyl)thio]-, methyl ester
CAS No: 123972-89-4 Catalog No: AG000LAQ MDL No:
Product Description
Catalog Number:
AG000LAQ
Chemical Name:
Acetic acid, 2-[(ethoxythioxomethyl)thio]-, methyl ester
CAS Number:
123972-89-4
Molecular Formula:
C6H10O3S2
Molecular Weight:
194.2718
IUPAC Name:
methyl 2-ethoxycarbothioylsulfanylacetate
InChI:
InChI=1S/C6H10O3S2/c1-3-9-6(10)11-4-5(7)8-2/h3-4H2,1-2H3
InChI Key:
TWFMBKXFIALJFI-UHFFFAOYSA-N
SMILES:
CCOC(=S)SCC(=O)OC
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.007g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.263g/mol
Monoisotopic Mass:
194.007g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| 2-[(Eth-oxy-carbonothio-yl)sulfan-yl]acetic acid. | Acta crystallographica. Section E, Structure reports online 20110601 |
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