Chemical : (2R)-4-(Hydroxymethyl)-6,10-dithiaspiro[4.5]dec-3-en-2-yl benzoate
Casrn : 88341-41-7 |
MolName : (2R)-4-(Hydroxymethyl)-6,10-dithiaspiro[4.5]dec-3-en-2-yl benzoate |
MolecularFormula : C16H18O3S2 |
Smiles : OCC(C1(C2)SCCCS1)=C[C@@H]2OC(c1ccccc1)=O |
InChI : InChI=1S/C16H18O3S2/c17-11-13-9-14(10-16(13)20-7-4-8-21-16)19-15(18)12-5-2-1-3-6-12/h1-3,5-6,9,14,17H,4,7-8,10-11H2/t14-/m1/s1 |
InChIK : ZNEAWEGUGHGZDC-CQSZACIVSA-N |
CanonicalSyTyLFy : 50daa050800a345 |
TotalMolweight : 322.448 |
Molweight : 322.448 |
MonoisotopicMass : 322.069735 |
CLogP : 2.8663 |
CLogS : -3.558 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 231.76 |
Relative PSA : 0.30687 |
PolarSurfaceArea : 97.13 |
Druglikeness : 1.6675 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.29084 |
Molecular Complexity : 0.79977 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
2 Click to Load Molecule - (2R)-4-(Hydroxymethyl)-6,10-dithiaspiro[4.5]dec-3-en-2-yl benzoate
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