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80563-95-7 | 1,3-Oxathiolane-2-acetic acid, 2-methyl-, methyl ester
CAS No: 80563-95-7 Catalog No: AG005KJ9 MDL No:
Product Description
Catalog Number:
AG005KJ9
Chemical Name:
1,3-Oxathiolane-2-acetic acid, 2-methyl-, methyl ester
CAS Number:
80563-95-7
Molecular Formula:
C7H12O3S
Molecular Weight:
176.2334
IUPAC Name:
methyl 2-(2-methyl-1,3-oxathiolan-2-yl)acetate
InChI:
InChI=1S/C7H12O3S/c1-7(5-6(8)9-2)10-3-4-11-7/h3-5H2,1-2H3
InChI Key:
IPBJFXHDCTZHTJ-UHFFFAOYSA-N
SMILES:
COC(=O)CC1(C)OCCS1
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.23g/mol
Monoisotopic Mass:
176.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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