Chemical : (2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl 4-methylbenzene-1-sulfonate
Casrn : 77528-66-6 |
MolName : (2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl 4-methylbenzene-1-sulfonate |
MolecularFormula : C16H19NO3S2 |
Smiles : Cc1nc(CC(COS(c2ccc(C)cc2)(=O)=O)CC2)c2s1 |
InChI : InChI=1S/C16H19NO3S2/c1-11-3-6-14(7-4-11)22(18,19)20-10-13-5-8-16-15(9-13)17-12(2)21-16/h3-4,6-7,13H,5,8-10H2,1-2H3/t13-/m0/s1 |
InChIK : ZNYAYVDQWPROFY-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 2c3a316d5e046dcf |
TotalMolweight : 337.463 |
Molweight : 337.463 |
MonoisotopicMass : 337.080634 |
CLogP : 3.0389 |
CLogS : -2.813 |
H Acceptors : 4 |
TotalSurfaceArea : 244.86 |
Relative PSA : 0.28551 |
PolarSurfaceArea : 92.88 |
Druglikeness : -16.811 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.63636 |
Molecula Flexibility : 0.50156 |
Molecular Complexity : 0.76856 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - (2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl 4-methylbenzene-1-sulfonate
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