3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
-0.1178 0.1582 -2.1741 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.0322 -0.2338 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 -1.3962 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 0.2908 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 1.0604 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 -2.5335 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 1.4653 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 0.9228 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -2.3510 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -3.3805 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -2.7748 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.3552 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 2.3372 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8142 1.6077 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 1.6885 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 1.0629 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 -0.0623 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 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
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
trimethoxy(sulfanylidene)-λ5-phosphane
4.2 InChI
InChI=1S/C3H9O3PS/c1-4-7(8,5-2)6-3/h1-3H3
4.3 InChIKey
XWSLYQXUTWUIKM-UHFFFAOYSA-N
4.4 Canonical SMILES
COP(=S)(OC)OC
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)