3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
2.5782 -0.1214 -0.6919 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 -1.8365 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 1.8068 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 0.5316 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1351 0.3150 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 0.1430 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 -0.6051 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 -0.2333 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 0.5808 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 1.1635 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -0.5696 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 -0.7252 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 1.0322 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 -0.7028 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -0.4450 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 2.5538 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 1.7745 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -1.7488 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -1.0700 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 0.6964 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -0.4005 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-4-methylsulfanylbutan-1-ol
4.2 InChI
InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
4.3 InChIKey
MIQJGZAEWQQAPN-YFKPBYRVSA-N
4.4 Canonical SMILES
CSCCC(CO)N
4.5 Isomeric SMILES
CSCC[C@@H](CO)N
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)