Chemical : 3-Methoxy-7-methyl-3-oxo-2-oxa-4-thia-7-thionia-3lambda~5~-phosphanonane iodide
Casrn : 64037-00-9 |
MolName : 3-Methoxy-7-methyl-3-oxo-2-oxa-4-thia-7-thionia-3lambda~5~-phosphanonane iodide |
MolecularFormula : I.C7H18O3PS2 |
Smiles : CC[S+](C)CCSP(OC)(OC)=O.[I-] |
InChI : InChI=1S/C7H19O3PS2.HI/c1-5-13(4)7-6-12-11(8,9-2)10-3;/h13H,5-7H2,1-4H3;1H |
InChIK : RMNLQJITBIXOGV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 493db1464513c149 |
TotalMolweight : 372.223 |
Molweight : 245.323 |
MonoisotopicMass : 245.043497 |
CLogP : 0.8825 |
CLogS : -1.514 |
H Acceptors : 3 |
TotalSurfaceArea : 171.83 |
Relative PSA : 0.31723 |
PolarSurfaceArea : 70.64 |
Druglikeness : -15.124 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.88701 |
Molecular Complexity : 0.43984 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
2 Click to Load Molecule - 3-Methoxy-7-methyl-3-oxo-2-oxa-4-thia-7-thionia-3lambda~5~-phosphanonane iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|