Common name
(3R)-3-methyldithiolane
IUPAC name
(3R)-3-methyldithiolane
SMILES
CC1SSCC1
Common name
(3R)-3-methyldithiolane
IUPAC name
(3R)-3-methyldithiolane
SMILES
CC1SSCC1
INCHI
InChI=1S/C4H8S2/c1-4-2-3-5-6-4/h4H,2-3H2,1H3/t4-/m1/s1
FORMULA
C4H8S2
Common name
(3R)-3-methyldithiolane
IUPAC name
(3R)-3-methyldithiolane
Molecular weight
120.236
clogP
2.322
clogS
-1.039
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
50.6
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00055 | Lipoic Acid |
|
Vitamin B Complex; Antioxidants; Dietary Supplements; Micronutrients; Supplements; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | For nutritional supplementation, also for treating dietary shortage or imbalance. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m8u_ligand_5_5422.mol2 | 3m8u | 0.555556 | -5.84 | S(SCC)CC | 6 |
| 4f0c_ligand_5_5422.mol2 | 4f0c | 0.555556 | -5.71 | S(SCC)CC | 6 |
| 4zb8_ligand_5_5422.mol2 | 4zb8 | 0.555556 | -5.70 | C(C)SSCC | 6 |
| 3gx0_ligand_5_5422.mol2 | 3gx0 | 0.555556 | -5.58 | CCSSCC | 6 |
| 4zb6_ligand_5_5422.mol2 | 4zb6 | 0.555556 | -5.57 | CCSSCC | 6 |
| 4zba_ligand_5_5422.mol2 | 4zba | 0.555556 | -5.57 | S(SCC)CC | 6 |
| 1qtn_ligand.mol2 | 1qtn | 0.5 | -6.33 | S1C[C@H](O)[C@@H](O)CS1 | 9 |
| 2izx_ligand.mol2 | 2izx | 0.5 | -6.10 | S1C[C@H](O)[C@@H](O)CS1 | 9 |
106 ,
11
