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1250287-78-5 | 2H-Thiopyran-4-carboxylic acid, 4-aminotetrahydro-, ethyl ester, 1,1-dioxide
CAS No: 1250287-78-5 Catalog No: AG000N04 MDL No:MFCD16040232
Product Description
Catalog Number:
AG000N04
Chemical Name:
2H-Thiopyran-4-carboxylic acid, 4-aminotetrahydro-, ethyl ester, 1,1-dioxide
CAS Number:
1250287-78-5
Molecular Formula:
C8H15NO4S
Molecular Weight:
221.2740
MDL Number:
MFCD16040232
IUPAC Name:
ethyl 4-amino-1,1-dioxothiane-4-carboxylate
InChI:
InChI=1S/C8H15NO4S/c1-2-13-7(10)8(9)3-5-14(11,12)6-4-8/h2-6,9H2,1H3
InChI Key:
WTIHPLZPMBKXSZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(N)CCS(=O)(=O)CC1
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.271g/mol
Monoisotopic Mass:
221.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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