
 (2s)-2-amino-4-sulfinobutanoic acid

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.0063    0.0333    0.0676 C   0  0  0  0  0
    0.4856    0.9169    1.1987 C   0  0  0  0  0
   -1.3375    1.0156    1.1290 S   0  0  0  0  0
   -1.8855   -0.3027    1.5816 O   0  0  0  0  0
   -1.4334    1.9610    2.4212 O   0  0  0  0  0
    2.5348   -0.0526    0.0563 C   0  0  0  0  0
    3.0415   -0.8721    1.2524 C   0  0  0  0  0
    3.1340   -0.4787    2.4034 O   0  0  0  0  0
    3.3534   -2.1502    0.9424 O   0  0  0  0  0
    2.9702   -0.6671   -1.2219 N   0  0  0  0  0
    0.5728   -0.9723    0.1538 H   0  0  0  0  0
    0.6550    0.4441   -0.8889 H   0  0  0  0  0
    0.8781    1.9347    1.1062 H   0  0  0  0  0
    0.7551    0.5193    2.1811 H   0  0  0  0  0
   -2.0231    1.4947    3.0613 H   0  0  0  0  0
    2.9881    0.9429    0.1126 H   0  0  0  0  0
    3.6123   -2.5471    1.8011 H   0  0  0  0  0
    2.6812   -1.6499   -1.2024 H   0  0  0  0  0
    3.9904   -0.7133   -1.2240 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
M  END

>  <Chemical Name>
(2s)-2-amino-4-sulfinobutanoic acid

>  <PubChem CID>
75896

>  <Formula>
C4H9NO4S

>  <Molecular Weight>
167.179000

>  <IUPAC Name>
(2S)-2-amino-4-sulfinobutanoic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CS(=O)O)C(C(=O)O)N

>  <Isomeric SMILES>
C(CS(=O)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1

>  <InChI Key>
PDNJLMZEGXHSCU-VKHMYHEASA-N

