Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methanethiol
Casrn : 89104-24-5 |
MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methanethiol |
MolecularFormula : C6H12O2S |
Smiles : CC1(C)OC(CS)CO1 |
InChI : InChI=1S/C6H12O2S/c1-6(2)7-3-5(4-9)8-6/h5,9H,3-4H2,1-2H3/t5-/m1/s1 |
InChIK : RRSKRQNJIKJPBI-RXMQYKEDSA-N |
CanonicalSyTyLFy : 759ede01dc6a2250 |
TotalMolweight : 148.225 |
Molweight : 148.225 |
MonoisotopicMass : 148.0558 |
CLogP : 0.7301 |
CLogS : -1.975 |
H Acceptors : 2 |
TotalSurfaceArea : 110.81 |
Relative PSA : 0.38453 |
PolarSurfaceArea : 57.26 |
Druglikeness : -13.946 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.16702 |
Molecular Complexity : 0.74893 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |