Chemical : (2-Oxocyclohexyl)methyl dimethylcarbamodithioate
Casrn : 61997-97-5 |
MolName : (2-Oxocyclohexyl)methyl dimethylcarbamodithioate |
MolecularFormula : C10H17NOS2 |
Smiles : CN(C)C(SCC(CCCC1)C1=O)=S |
InChI : InChI=1S/C10H17NOS2/c1-11(2)10(13)14-7-8-5-3-4-6-9(8)12/h8H,3-7H2,1-2H3/t8-/m1/s1 |
InChIK : UBMGVMHRWAPPLA-MRVPVSSYSA-N |
CanonicalSyTyLFy : 8cc3be2c39c1f155 |
TotalMolweight : 231.383 |
Molweight : 231.383 |
MonoisotopicMass : 231.075154 |
CLogP : 1.9236 |
CLogS : -2.458 |
H Acceptors : 2 |
TotalSurfaceArea : 184.07 |
Relative PSA : 0.33726 |
PolarSurfaceArea : 77.7 |
Druglikeness : -6.7621 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.58768 |
Molecular Complexity : 0.51966 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |