Chemical : (2R,5R)-5-Methyl-2,5-dihydrothiophene-2-carboxylic acid
Casrn : 81292-74-2 |
MolName : (2R,5R)-5-Methyl-2,5-dihydrothiophene-2-carboxylic acid |
MolecularFormula : C6H8O2S |
Smiles : C[C@H](C=C1)S[C@H]1C(O)=O |
InChI : InChI=1S/C6H8O2S/c1-4-2-3-5(9-4)6(7)8/h2-5H,1H3,(H,7,8)/t4-,5-/m1/s1 |
InChIK : QWRJYGAVLBMLGY-RFZPGFLSSA-N |
CanonicalSyTyLFy : 59cac99746912f2e |
TotalMolweight : 144.194 |
Molweight : 144.194 |
MonoisotopicMass : 144.0245 |
CLogP : 0.7454 |
CLogS : -1.316 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 105.35 |
Relative PSA : 0.41414 |
PolarSurfaceArea : 62.6 |
Druglikeness : 2.6903 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.36864 |
Molecular Complexity : 0.7083 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |