Chemical : (2,6-Di-tert-butyl-4H-thiopyran-4-yl)methanol
Casrn : 83670-19-3 |
MolName : (2,6-Di-tert-butyl-4H-thiopyran-4-yl)methanol |
MolecularFormula : C14H24OS |
Smiles : CC(C)(C)C1=CC(CO)C=C(C(C)(C)C)S1 |
InChI : InChI=1S/C14H24OS/c1-13(2,3)11-7-10(9-15)8-12(16-11)14(4,5)6/h7-8,10,15H,9H2,1-6H3 |
InChIK : ZKLUKKAXSGRFDF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 17b050c132ca058d |
TotalMolweight : 240.41 |
Molweight : 240.41 |
MonoisotopicMass : 240.154785 |
CLogP : 4.1765 |
CLogS : -3.478 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 193.9 |
Relative PSA : 0.15776 |
PolarSurfaceArea : 45.53 |
Druglikeness : -2.6028 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4375 |
Molecula Flexibility : 0.61309 |
Molecular Complexity : 0.59188 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Symmetricatoms : 8 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |