Common name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
IUPAC name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
SMILES
CC(C)(C)C(=N)CSC
Common name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
IUPAC name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
SMILES
CC(C)(C)C(=N)CSC
INCHI
InChI=1S/C7H15NS/c1-7(2,3)6(8)5-9-4/h8H,5H2,1-4H3
FORMULA
C7H15NS
Common name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
IUPAC name
3,3-dimethyl-1-methylsulfanylbutan-2-imine
Molecular weight
145.266
clogP
1.860
clogS
-2.063
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
49.15
Number of Rings
0
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wkc_ligand_4_20.mol2 | 4wkc | 0.705882 | -6.13 | C(CSC)CC | 6 |
| 4f3c_ligand_4_20.mol2 | 4f3c | 0.705882 | -6.07 | C(CCC)SC | 6 |
| 4ffs_ligand_4_20.mol2 | 4ffs | 0.705882 | -6.06 | C(C)CCSC | 6 |
| 2fj0_ligand_5_231.mol2 | 2fj0 | 0.705882 | -6.02 | CSCCCC | 6 |
| 1jq3_ligand_5_345.mol2 | 1jq3 | 0.705882 | -6.01 | CCCCSC | 6 |
| 3dp9_ligand_4_20.mol2 | 3dp9 | 0.705882 | -5.99 | C(CCC)SC | 6 |
| 2x2r_ligand_4_24.mol2 | 2x2r | 0.705882 | -5.93 | C(C)[C@@H](C)CSC | 7 |
| 2j9h_ligand_5_1266.mol2 | 2j9h | 0.705882 | -5.82 | C(CSC)CC | 6 |
| 11gs_ligand_4_1329.mol2 | 11gs | 0.705882 | -5.79 | CSCCCC | 6 |
| 3gss_ligand_4_1294.mol2 | 3gss | 0.705882 | -5.75 | C(CC)CSC | 6 |
100 ,
11
