Chemical : (1S)-1-(4,5-Dihydro-1,3-thiazol-2-yl)ethan-1-ol
Casrn : 496782-97-9 |
MolName : (1S)-1-(4,5-Dihydro-1,3-thiazol-2-yl)ethan-1-ol |
MolecularFormula : C5H9NOS |
Smiles : C[C@@H](C1=NCCS1)O |
InChI : InChI=1S/C5H9NOS/c1-4(7)5-6-2-3-8-5/h4,7H,2-3H2,1H3/t4-/m0/s1 |
InChIK : IOZOUUUQYPXUAJ-BYPYZUCNSA-N |
CanonicalSyTyLFy : eadab05eb75bb1d7 |
TotalMolweight : 131.198 |
Molweight : 131.198 |
MonoisotopicMass : 131.040484 |
CLogP : -0.4977 |
CLogS : -0.514 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 99.09 |
Relative PSA : 0.42487 |
PolarSurfaceArea : 57.89 |
Druglikeness : 0.36732 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.39787 |
Molecular Complexity : 0.7083 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |