
 DL-Homocysteine

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6699    0.1838   -1.5353 C   0  0  0  0  0
    1.8505    1.4717   -1.5397 C   0  0  0  0  0
    1.7934    2.1818   -3.2142 S   0  0  0  0  0
    2.6899   -0.4839   -0.1546 C   0  0  0  0  0
    3.4141   -1.8343   -0.2208 C   0  0  0  0  0
    4.4324   -2.1386    0.3819 O   0  0  0  0  0
    2.7940   -2.7320   -1.0105 O   0  0  0  0  0
    3.3561    0.3938    0.8370 N   0  0  0  0  0
    2.2471   -0.5185   -2.2657 H   0  0  0  0  0
    3.6991    0.3847   -1.8628 H   0  0  0  0  0
    2.2792    2.2225   -0.8697 H   0  0  0  0  0
    0.8230    1.2739   -1.2189 H   0  0  0  0  0
    3.1015    2.4657   -3.3040 H   0  0  0  0  0
    1.6698   -0.6741    0.1983 H   0  0  0  0  0
    3.3487   -3.5377   -0.9440 H   0  0  0  0  0
    4.3458    0.4662    0.5848 H   0  0  0  0  0
    3.3736   -0.0993    1.7339 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
M  END

>  <Chemical Name>
DL-Homocysteine

>  <PubChem CID>
778

>  <Formula>
C4H9NO2S

>  <Molecular Weight>
135.181000

>  <IUPAC Name>
2-amino-4-sulfanylbutanoic acid

>  <XlogP>
-3.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

>  <InChI Key>
FFFHZYDWPBMWHY-UHFFFAOYSA-N

