Common name
(2S,3S)-3-cyclopropylbutan-2-ol
IUPAC name
(2S,3S)-3-cyclopropylbutan-2-ol
SMILES
C[C@@H]([C@@H](C)C1CC1)O
Common name
(2S,3S)-3-cyclopropylbutan-2-ol
IUPAC name
(2S,3S)-3-cyclopropylbutan-2-ol
SMILES
C[C@@H]([C@@H](C)C1CC1)O
INCHI
InChI=1S/C7H14O/c1-5(6(2)8)7-3-4-7/h5-8H,3-4H2,1-2H3/t5-,6+/m1/s1
FORMULA
C7H14O
Common name
(2S,3S)-3-cyclopropylbutan-2-ol
IUPAC name
(2S,3S)-3-cyclopropylbutan-2-ol
Molecular weight
114.185
clogP
1.497
clogS
-0.719
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03050 | cyproconazole |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_3_553.mol2 | 3d91 | 0.916667 | -6.31 | C1(CC1)[C@H](O)[C@H](O)C | 8 |
| 2f9v_ligand_3_624.mol2 | 2f9v | 0.916667 | -5.74 | C1(CC1)CCCO | 7 |
| 2fm2_ligand_3_371.mol2 | 2fm2 | 0.916667 | -5.73 | C(CCO)C1CC1 | 7 |
| 2obo_ligand_3_116.mol2 | 2obo | 0.916667 | -5.70 | C(CC1CC1)CO | 7 |
| 2a4r_ligand_3_760.mol2 | 2a4r | 0.916667 | -5.64 | C(CCO)C1CC1 | 7 |
| 2p4j_ligand_4_1334.mol2 | 2p4j | 0.909091 | -6.77 | C(C(C)C)C[C@H](C)O | 8 |
| 2g94_ligand_4_2730.mol2 | 2g94 | 0.909091 | -6.64 | C(C)(C)CC[C@H](C)O | 8 |
227 ,
23
