Chemical : 1-Propanesulfonic acid, 3-[(tetrahydro-1,1-dioxido-3-thienyl)thio]-, potassium salt (1:1)
Casrn : 68083-30-7 |
MolName : 1-Propanesulfonic acid, 3-[(tetrahydro-1,1-dioxido-3-thienyl)thio]-, potassium salt (1:1) |
MolecularFormula : K.C7H13O5S3 |
Smiles : [O-]S(CCCSC(CC1)CS1(=O)=O)(=O)=O.[K+] |
InChI : InChI=1S/C7H14O5S3.K/c8-14(9)5-2-7(6-14)13-3-1-4-15(10,11)12;/h7H,1-6H2,(H,10,11,12);/q;+1/p-1/t7-;/m1./s1 |
InChIK : RMZWSHDMITUOGX-OGFXRTJISA-M |
CanonicalSyTyLFy : c4876fa828170db6 |
TotalMolweight : 312.471 |
Molweight : 273.373 |
MonoisotopicMass : 272.99251 |
CLogP : -2.5316 |
CLogS : -1.147 |
H Acceptors : 5 |
TotalSurfaceArea : 177.24 |
Relative PSA : 0.50175 |
PolarSurfaceArea : 133.4 |
Druglikeness : -11.354 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.65994 |
Molecular Complexity : 0.55886 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
2 Click to Load Molecule - 1-Propanesulfonic acid, 3-[(tetrahydro-1,1-dioxido-3-thienyl)thio]-, potassium salt (1:1)
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