Chemical : (1R)-1,7,7-Trimethyl-2-(propylsulfanyl)bicyclo[2.2.1]hept-2-ene
Casrn : 88142-13-6 |
MolName : (1R)-1,7,7-Trimethyl-2-(propylsulfanyl)bicyclo[2.2.1]hept-2-ene |
MolecularFormula : C13H22S |
Smiles : CCCSC1=CC2C(C)(C)[C@@]1(C)CC2 |
InChI : InChI=1S/C13H22S/c1-5-8-14-11-9-10-6-7-13(11,4)12(10,2)3/h9-10H,5-8H2,1-4H3/t10?,13-/m0/s1 |
InChIK : ZUCWWIAPZZORSW-HQVZTVAUSA-N |
CanonicalSyTyLFy : 2bb5387899b1f99a |
TotalMolweight : 210.384 |
Molweight : 210.384 |
MonoisotopicMass : 210.14422 |
CLogP : 3.9029 |
CLogS : -3.739 |
TotalSurfaceArea : 166.1 |
Relative PSA : 0.1053 |
PolarSurfaceArea : 25.3 |
Druglikeness : -2.8855 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.42766 |
Molecular Complexity : 0.75973 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |