3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
14 13 0 1 0 0 0 0 0999 V2000
2.2268 1.1231 0.0436 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 1.1718 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 0.4956 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -1.9834 0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 -0.6592 0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4925 -0.5194 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 0.3716 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -0.5515 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -1.2704 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.6634 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -2.1083 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 -2.7023 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 1.8238 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.8374 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-amino-3-sulfanylpropanoic acid
4.2 InChI
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
4.3 InChIKey
XUJNEKJLAYXESH-REOHCLBHSA-N
4.4 Canonical SMILES
C(C(C(=O)O)N)S
4.5 Isomeric SMILES
C([C@@H](C(=O)O)N)S
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)