Chemical : (2-Sulfanylethyl)carbamic acid
Casrn : 170480-81-6 |
MolName : (2-Sulfanylethyl)carbamic acid |
MolecularFormula : C3H7NO2S |
Smiles : OC(NCCS)=O |
InChI : InChI=1S/C3H7NO2S/c5-3(6)4-1-2-7/h4,7H,1-2H2,(H,5,6) |
InChIK : DIIDIHMSJICLIZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3275fc5366562ec4 |
TotalMolweight : 121.16 |
Molweight : 121.16 |
MonoisotopicMass : 121.019749 |
CLogP : -0.231 |
CLogS : -1.595 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 92.44 |
Relative PSA : 0.65134 |
PolarSurfaceArea : 88.13 |
Druglikeness : -3.615 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.85714 |
Molecula Flexibility : 0.62209 |
Molecular Complexity : 0.53648 |
Fragments : 1 |
Non HAtoms : 7 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Sp3Atoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |