Chemical : (1-Amino-3-sulfanylpropyl)(hydroxy)oxophosphanium
Casrn : 104165-04-0 |
MolName : (1-Amino-3-sulfanylpropyl)(hydroxy)oxophosphanium |
MolecularFormula : C3H9NO2PS |
Smiles : NC(CCS)[P+](O)=O |
InChI : InChI=1S/C3H10NO2PS/c4-3(1-2-8)7(5)6/h3,7-8H,1-2,4H2,(H,5,6)/q+1 |
InChIK : FXSYJYUQPXIXKG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ed4260943fc3997 |
TotalMolweight : 154.149 |
Molweight : 154.149 |
MonoisotopicMass : 154.009161 |
CLogP : -3.7784 |
CLogS : -1.242 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 97.29 |
Relative PSA : 0.65803 |
PolarSurfaceArea : 102.12 |
Druglikeness : -16.851 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.75 |
Molecula Flexibility : 0.78739 |
Molecular Complexity : 0.73241 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Sp3Atoms : 7 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |