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23652-74-6 | 3-Thiomorpholinecarboxylic acid, 1-oxide, (1S,3R)-
CAS No: 23652-74-6 Catalog No: AG002O22 MDL No:
Product Description
Catalog Number:
AG002O22
Chemical Name:
3-Thiomorpholinecarboxylic acid, 1-oxide, (1S,3R)-
CAS Number:
23652-74-6
Molecular Formula:
C5H9NO3S
Molecular Weight:
163.1949
IUPAC Name:
(1S,3R)-1-oxo-1,4-thiazinane-3-carboxylic acid
InChI:
InChI=1S/C5H9NO3S/c7-5(8)4-3-10(9)2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-,10-/m0/s1
InChI Key:
XXMSBUDHKMHMTJ-MFXDVPHUSA-N
SMILES:
O=[S@]1CCN[C@@H](C1)C(=O)O
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
163.03g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
163.191g/mol
Monoisotopic Mass:
163.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
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