3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
0.0047 -0.9350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 0.7017 -0.0031 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0754 0.7048 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 0.2526 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 0.2489 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -0.4863 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -0.4866 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 0.8845 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 0.8848 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 0.8819 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2801 0.8821 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -1.1174 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 -1.1215 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -1.1174 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 -1.1215 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 1.2770 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 1.2793 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(2-sulfanylethylsulfanyl)ethanethiol
4.2 InChI
InChI=1S/C4H10S3/c5-1-3-7-4-2-6/h5-6H,1-4H2
4.3 InChIKey
KSJBMDCFYZKAFH-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CSCCS)S
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)