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128094-82-6 | 2H-Thiopyran-4-carboxylic acid, tetrahydro-, methyl ester
CAS No: 128094-82-6 Catalog No: AG000XSJ MDL No:MFCD09879923
Product Description
Catalog Number:
AG000XSJ
Chemical Name:
2H-Thiopyran-4-carboxylic acid, tetrahydro-, methyl ester
CAS Number:
128094-82-6
Molecular Formula:
C7H12O2S
Molecular Weight:
160.2340
MDL Number:
MFCD09879923
IUPAC Name:
methyl thiane-4-carboxylate
InChI:
InChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
InChI Key:
OCBOIQWPCVXVKT-UHFFFAOYSA-N
SMILES:
COC(=O)C1CCSCC1
Properties
Complexity:
119
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.056g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.231g/mol
Monoisotopic Mass:
160.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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