Common name
(3R)-3-propyldithiolane
IUPAC name
(3R)-3-propyldithiolane
SMILES
C(C1SSCC1)CC
Common name
(3R)-3-propyldithiolane
IUPAC name
(3R)-3-propyldithiolane
SMILES
C(C1SSCC1)CC
INCHI
InChI=1S/C6H12S2/c1-2-3-6-4-5-7-8-6/h6H,2-5H2,1H3/t6-/m1/s1
FORMULA
C6H12S2
Common name
(3R)-3-propyldithiolane
IUPAC name
(3R)-3-propyldithiolane
Molecular weight
148.289
clogP
2.756
clogS
-1.877
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
50.6
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 1tkz_ligand_1_0.mol2 | 1tkz | 0.444444 | -7.05 | C1(CCCCC1)S | 7 |
| 1qtn_ligand.mol2 | 1qtn | 0.435897 | -6.33 | S1C[C@H](O)[C@@H](O)CS1 | 9 |
| 2izx_ligand.mol2 | 2izx | 0.435897 | -6.10 | S1C[C@H](O)[C@@H](O)CS1 | 9 |
| 1jq3_ligand_6_283.mol2 | 1jq3 | 0.423077 | -6.68 | CCCC[C@H](C)S | 7 |
| 2i7c_ligand_5_157.mol2 | 2i7c | 0.423077 | -6.57 | CCCC[C@H](C)S | 7 |
| 3m2u_ligand_4_111.mol2 | 3m2u | 0.384615 | -6.64 | C(C)CCCS | 6 |
| 4zun_ligand_4_33.mol2 | 4zun | 0.384615 | -6.46 | C(S)CCCC | 6 |
| 2fj0_ligand_5_196.mol2 | 2fj0 | 0.384615 | -6.45 | CCCCCS | 6 |
| 1al7_ligand_6_176.mol2 | 1al7 | 0.384615 | -6.30 | S[C@H](CC)CCC | 7 |
| 1jq3_ligand_5_367.mol2 | 1jq3 | 0.384615 | -6.29 | C(CCCS)C | 6 |
100 ,
11
