Chemical : (2,3-Dihydro-1,4-benzodioxin-2-yl)methyl thiocyanate
Casrn : 51837-75-3 |
MolName : (2,3-Dihydro-1,4-benzodioxin-2-yl)methyl thiocyanate |
MolecularFormula : C10H9NO2S |
Smiles : N#CSCC1Oc(cccc2)c2OC1 |
InChI : InChI=1S/C10H9NO2S/c11-7-14-6-8-5-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-6H2/t8-/m1/s1 |
InChIK : NIUTUCCPFPTZNP-MRVPVSSYSA-N |
CanonicalSyTyLFy : 5f62b5af793ac092 |
TotalMolweight : 207.252 |
Molweight : 207.252 |
MonoisotopicMass : 207.035399 |
CLogP : 1.8433 |
CLogS : -2.312 |
H Acceptors : 3 |
TotalSurfaceArea : 158.98 |
Relative PSA : 0.32111 |
PolarSurfaceArea : 67.55 |
Druglikeness : -4.544 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.29256 |
Molecular Complexity : 0.65353 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |