C196H331NO28S3 — CID 159484093
methane;bis((1-methoxy-2-propan-2-yloxyethyl)benzene);2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;(1R)-1-phenyl-2-propan-2-yloxyethanol;(1S)-1-phenyl-2-propan-2-yloxyethanol;bis(1-phenyl-2-propan-2-yloxyethanol);2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-yloxyethylbenzene;2-propan-2-yloxyethylcyclohexane;1-propan-2-yloxyhexane;2-propan-2-yloxypropane;1-propan-2-yloxypropan-2-ol;(2R)-1-propan-2-yloxypropan-2-ol;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene (PubChem CID 159484093) has the molecular formula C196H331NO28S3 and a molecular weight of 3245.98 g/mol. Its IUPAC name is methane;bis((1-methoxy-2-propan-2-yloxyethyl)benzene);2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;(1R)-1-phenyl-2-propan-2-yloxyethanol;(1S)-1-phenyl-2-propan-2-yloxyethanol;bis(1-phenyl-2-propan-2-yloxyethanol);2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-yloxyethylbenzene;2-propan-2-yloxyethylcyclohexane;1-propan-2-yloxyhexane;2-propan-2-yloxypropane;1-propan-2-yloxypropan-2-ol;(2R)-1-propan-2-yloxypropan-2-ol;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene.
| Compound Name | methane;bis((1-methoxy-2-propan-2-yloxyethyl)benzene);2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;(1R)-1-phenyl-2-propan-2-yloxyethanol;(1S)-1-phenyl-2-propan-2-yloxyethanol;bis(1-phenyl-2-propan-2-yloxyethanol);2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-yloxyethylbenzene;2-propan-2-yloxyethylcyclohexane;1-propan-2-yloxyhexane;2-propan-2-yloxypropane;1-propan-2-yloxypropan-2-ol;(2R)-1-propan-2-yloxypropan-2-ol;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene |
|---|---|
| PubChem CID | 159484093 |
| Molecular Formula | C196H331NO28S3 |
| Molecular Weight | 3245.98 g/mol |
| Exact Mass | 3243.37 |
| IUPAC Name | methane;bis((1-methoxy-2-propan-2-yloxyethyl)benzene);2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;(1R)-1-phenyl-2-propan-2-yloxyethanol;(1S)-1-phenyl-2-propan-2-yloxyethanol;bis(1-phenyl-2-propan-2-yloxyethanol);2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-yloxyethylbenzene;2-propan-2-yloxyethylcyclohexane;1-propan-2-yloxyhexane;2-propan-2-yloxypropane;1-propan-2-yloxypropan-2-ol;(2R)-1-propan-2-yloxypropan-2-ol;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene |
| SMILES | C.CC(C)OC(C)C.CC(C)OC(CO)c1ccccc1.CC(C)OCC(C)(C)O.CC(C)OCC(O)c1ccccc1.CC(C)OCC(O)c1ccccc1.CC(C)OCCC1CCCCC1.CC(C)OCCCc1ccccc1.CC(C)OCCc1ccccc1.CC(C)OC[C@@H](C)O.CC(C)OC[C@@H](O)c1ccccc1.CC(C)OC[C@H](O)c1ccccc1.CC(C)O[C@H](CO)c1ccccc1.CC(C)SC(C)C.CC(C)c1cccn1C.CC(C)c1cccs1.CC(O)COC(C)C.CCCCCCOC(C)C.COC(COC(C)C)c1ccccc1.COC(COC(C)C)c1ccccc1.Cc1ccc(C(C)C)o1.Cc1ccsc1C(C)C |
| InChI | InChI=1S/2C12H18O2.C12H18O.6C11H16O2.C11H22O.C11H16O.C9H20O.C8H13N.C8H12O.C8H12S.C7H16O2.C7H10S.2C6H14O2.C6H14O.C6H14S.CH4/c2*1-10(2)14-9-12(13-3)11-7-5-4-6-8-11;1-11(2)13-10-6-9-12-7-4-3-5-8-12;4*1-9(2)13-8-11(12)10-6-4-3-5-7-10;2*1-9(2)13-11(8-12)10-6-4-3-5-7-10;2*1-10(2)12-9-8-11-6-4-3-5-7-11;1-4-5-6-7-8-10-9(2)3;1-7(2)8-5-4-6-9(8)3;1-6(2)8-5-4-7(3)9-8;1-6(2)8-7(3)4-5-9-8;1-6(2)9-5-7(3,4)8;1-6(2)7-4-3-5-8-7;2*1-5(2)8-4-6(3)7;2*1-5(2)7-6(3)4;/h2*4-8,10,12H,9H2,1-3H3;3-5,7-8,11H,6,9-10H2,1-2H3;6*3-7,9,11-12H,8H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;9H,4-8H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;6,8H,5H2,1-4H3;3-6H,1-2H3;2*5-7H,4H2,1-3H3;2*5-6H,1-4H3;1H4/t;;;2*11-;;;11-;;;;;;;;;;6-;;;;/m...10..1.........1..../s1 |
| InChIKey | LXJCAHJHPHFQRM-YNIMEBRQSA-N |
| XLogP | 49.21 |
| TPSA | 366.28 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 228 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3245.98 |
| LogP ≤ 5 | 49.21 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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