C97H96N16O8S6 — CID 160981629
6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole (PubChem CID 160981629) has the molecular formula C97H96N16O8S6 and a molecular weight of 1806.34 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole.
| Compound Name | 6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole |
|---|---|
| PubChem CID | 160981629 |
| Molecular Formula | C97H96N16O8S6 |
| Molecular Weight | 1806.34 g/mol |
| Exact Mass | 1804.59 |
| IUPAC Name | 6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole |
| SMILES | CCCS(=O)(=O)c1ccc2nc(C)[nH]c2c1.CCCS(=O)c1ccc2nc(C)[nH]c2c1.CCCSc1ccc2nc(C)[nH]c2c1.Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccc(C(=O)c3cccs3)cc2[nH]1.Cc1nc2ccc(S(=O)(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccccc2[nH]1 |
| InChI | InChI=1S/C15H12N2O.C14H12N2O2S.C14H12N2OS.C13H10N2OS.C11H14N2O2S.C11H14N2OS.C11H14N2S.C8H8N2/c1-10-16-13-8-7-12(9-14(13)17-10)15(18)11-5-3-2-4-6-11;1-10-15-13-8-7-12(9-14(13)16-10)19(17,18)11-5-3-2-4-6-11;1-10-15-13-8-7-12(9-14(13)16-10)18(17)11-5-3-2-4-6-11;1-8-14-10-5-4-9(7-11(10)15-8)13(16)12-3-2-6-17-12;1-3-6-16(14,15)9-4-5-10-11(7-9)13-8(2)12-10;1-3-6-15(14)9-4-5-10-11(7-9)13-8(2)12-10;1-3-6-14-9-4-5-10-11(7-9)13-8(2)12-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-9H,1H3,(H,16,17);2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);2-7H,1H3,(H,14,15);4-5,7H,3,6H2,1-2H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);2-5H,1H3,(H,9,10) |
| InChIKey | SZPATUBNDORIBE-UHFFFAOYSA-N |
| XLogP | 21.70 |
| TPSA | 366.00 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 127 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1806.34 |
| LogP ≤ 5 | 21.70 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 18 |