3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
0.2951 -2.0909 -0.2117 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -0.8650 0.9705 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6028 1.0652 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 0.8091 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 1.3043 -0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -0.9514 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -0.3873 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6187 -0.1907 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 0.7664 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 0.5403 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -0.1502 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -1.5088 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -1.2004 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 0.2008 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -1.0178 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.3357 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 1.6012 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 0.2556 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 1.7767 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 0.5391 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 1.6720 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 10 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(2-aminoethyldisulfanyl)propanoic acid
4.2 InChI
InChI=1S/C5H11NO2S2/c6-2-4-10-9-3-1-5(7)8/h1-4,6H2,(H,7,8)
4.3 InChIKey
HMMFDEBVQNRZLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CSSCCN)C(=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)