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80880-77-9 | 3-Thiophenecarboxylicacid, tetrahydro-5-methyl-4-oxo- (9CI)
CAS No: 80880-77-9 Catalog No: AG0056Y7 MDL No:
Product Description
Catalog Number:
AG0056Y7
Chemical Name:
3-Thiophenecarboxylicacid, tetrahydro-5-methyl-4-oxo- (9CI)
CAS Number:
80880-77-9
Molecular Formula:
C6H8O3S
Molecular Weight:
160.1909
IUPAC Name:
5-methyl-4-oxothiolane-3-carboxylic acid
InChI:
InChI=1S/C6H8O3S/c1-3-5(7)4(2-10-3)6(8)9/h3-4H,2H2,1H3,(H,8,9)
InChI Key:
OBONHXMGQCRBEB-UHFFFAOYSA-N
SMILES:
CC1SCC(C1=O)C(=O)O
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.019g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
160.187g/mol
Monoisotopic Mass:
160.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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