Common name
3,3,3-trifluoropropane-1-thiol
IUPAC name
3,3,3-trifluoropropane-1-thiol
SMILES
C(CS)C(F)(F)F
Common name
3,3,3-trifluoropropane-1-thiol
IUPAC name
3,3,3-trifluoropropane-1-thiol
SMILES
C(CS)C(F)(F)F
INCHI
InChI=1S/C3H5F3S/c4-3(5,6)1-2-7/h7H,1-2H2
FORMULA
C3H5F3S
Common name
3,3,3-trifluoropropane-1-thiol
IUPAC name
3,3,3-trifluoropropane-1-thiol
Molecular weight
130.132
clogP
1.938
clogS
-1.649
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
38.8
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01417 | Cangrelor |
|
Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Purinergic P2Y Receptor Antagonists; | For use as an adjunct to percutaneous coronary intervention (PCI) for reducing the risk of periprocedural myocardial infarction (MI), repeat coronary revascularization, and stent thrombosis (ST) in patients in who have not been treated with a P2Y12 platelet inhibitor and are not being given a glycoprotein IIb/IIIa inhibitor. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fj0_ligand_3_119.mol2 | 2fj0 | 0.75 | -5.71 | C(F)(F)(F)[C@@H](CS)O | 8 |
| 4m3b_ligand_2_0.mol2 | 4m3b | 0.583333 | -6.30 | CCC(F)(F)F | 6 |
| 4m3d_ligand_2_27.mol2 | 4m3d | 0.583333 | -6.30 | CCC(F)(F)F | 6 |
| 4m3e_ligand_2_0.mol2 | 4m3e | 0.583333 | -6.30 | C(C(F)(F)F)C | 6 |
| 4m3g_ligand_2_9.mol2 | 4m3g | 0.583333 | -6.25 | CCC(F)(F)F | 6 |
| 3k3e_ligand_2_5.mol2 | 3k3e | 0.583333 | -6.22 | C(C)(C)C(F)(F)F | 7 |
| 3k3h_ligand_2_5.mol2 | 3k3h | 0.583333 | -6.19 | CC(C(F)(F)F)C | 7 |
| 2g71_ligand_2_9.mol2 | 2g71 | 0.583333 | -6.11 | C(F)(F)(F)CC | 6 |
117 ,
12
