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167872-42-6 | 1,4-Oxathiin-3-carboxylic acid, 2-methyl-
CAS No: 167872-42-6 Catalog No: AG001XOE MDL No:MFCD18806331
Product Description
Catalog Number:
AG001XOE
Chemical Name:
1,4-Oxathiin-3-carboxylic acid, 2-methyl-
CAS Number:
167872-42-6
Molecular Formula:
C6H6O3S
Molecular Weight:
158.1750
MDL Number:
MFCD18806331
IUPAC Name:
2-methyl-1,4-oxathiine-3-carboxylic acid
InChI:
InChI=1S/C6H6O3S/c1-4-5(6(7)8)10-3-2-9-4/h2-3H,1H3,(H,7,8)
InChI Key:
DYMTWZUPMQCWAS-UHFFFAOYSA-N
SMILES:
OC(=O)C1=C(C)OC=CS1
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.004g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.171g/mol
Monoisotopic Mass:
158.004g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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