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116013-01-5 | 2H-Thiopyran-3-acetic acid, 2-(ethoxycarbonyl)-3,6-dihydro-
CAS No: 116013-01-5 Catalog No: AG000BE3 MDL No:
Product Description
Catalog Number:
AG000BE3
Chemical Name:
2H-Thiopyran-3-acetic acid, 2-(ethoxycarbonyl)-3,6-dihydro-
CAS Number:
116013-01-5
Molecular Formula:
C10H14O4S
Molecular Weight:
230.2808
IUPAC Name:
2-(2-ethoxycarbonyl-3,6-dihydro-2H-thiopyran-3-yl)acetic acid
InChI:
InChI=1S/C10H14O4S/c1-2-14-10(13)9-7(6-8(11)12)4-3-5-15-9/h3-4,7,9H,2,5-6H2,1H3,(H,11,12)
InChI Key:
NYPNUHIDOMTBIC-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1SCC=CC1CC(=O)O
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.061g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.278g/mol
Monoisotopic Mass:
230.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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