Chemical : (1R,2R)-1-Isothiocyanato-2-(phenylselanyl)cycloheptane
Casrn : 87656-43-7 |
MolName : (1R,2R)-1-Isothiocyanato-2-(phenylselanyl)cycloheptane |
MolecularFormula : C14H17NSSe |
Smiles : S=C=N[C@H](CCCCC1)[C@@H]1[Se]c1ccccc1 |
InChI : InChI=1S/C14H17NSSe/c16-11-15-13-9-5-2-6-10-14(13)17-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-10H2/t13-,14-/m1/s1 |
InChIK : XUCLMPRYPDCGKY-ZIAGYGMSSA-N |
CanonicalSyTyLFy : 1be29a08ea7d747b |
TotalMolweight : 310.322 |
Molweight : 310.322 |
MonoisotopicMass : 311.024689 |
CLogP : 5.026 |
CLogS : -4.61 |
H Acceptors : 1 |
TotalSurfaceArea : 198.84 |
Relative PSA : 0.1987 |
PolarSurfaceArea : 44.45 |
Druglikeness : -14.851 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : isocyanate type; unwanted atom |
Shape Index : 0.58824 |
Molecula Flexibility : 0.50672 |
Molecular Complexity : 0.63634 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |