3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
2.4447 0.1109 -1.1631 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.5246 0.1931 -1.6051 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 -0.0695 -1.4732 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -0.0287 -0.4972 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 1.5538 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 1.1119 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 -1.3384 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -0.1801 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -1.5733 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 0.8896 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 -0.1079 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -0.0611 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 2.4834 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -2.6385 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 3.3047 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 -3.6500 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 -2.3319 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -1.8883 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -1.6154 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 0.7372 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 0.8638 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 1.9046 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 0.8774 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 -0.8527 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -0.2931 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 0.6815 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -1.0677 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 2.7834 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 2.6479 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -2.8500 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -2.7010 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 4.3709 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 3.0037 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 3.1438 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -4.6668 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -3.4479 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -3.5882 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
4.2 InChI
InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3
4.3 InChIKey
KKOYBOFPUBHPFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)SCS(=O)C(C)(C)C
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)
