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123972-88-3 | Acetic acid, 2-[(methoxythioxomethyl)thio]-, methyl ester
CAS No: 123972-88-3 Catalog No: AG000LAR MDL No:
Product Description
Catalog Number:
AG000LAR
Chemical Name:
Acetic acid, 2-[(methoxythioxomethyl)thio]-, methyl ester
CAS Number:
123972-88-3
Molecular Formula:
C5H8O3S2
Molecular Weight:
180.2452
IUPAC Name:
methyl 2-methoxycarbothioylsulfanylacetate
InChI:
InChI=1S/C5H8O3S2/c1-7-4(6)3-10-5(9)8-2/h3H2,1-2H3
InChI Key:
XDHJPVGQMVRRTE-UHFFFAOYSA-N
SMILES:
COC(=S)SCC(=O)OC
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.991g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.236g/mol
Monoisotopic Mass:
179.991g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| 2-[(Meth-oxy-carbonothio-yl)sulfan-yl]acetic acid. | Acta crystallographica. Section E, Structure reports online 20110301 |
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