3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
2.6780 0.9578 -0.6326 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 0.9642 0.6307 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 2.1661 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 0.2253 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 0.2076 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.9133 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -1.0047 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.0185 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 -1.3500 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 -1.3409 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 -0.3710 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -0.3491 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 -1.6333 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 -1.6587 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -2.2687 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -2.2530 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -0.3724 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 -0.3326 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 6 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dithiophen-2-ylmethanone
4.2 InChI
InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
4.3 InChIKey
GUTQMBQKTSGBPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CSC(=C1)C(=O)C2=CC=CS2
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)