[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate

C97H113F5N18O16S6 — CID 159010371

About [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate

[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate (PubChem CID 159010371) has the molecular formula C97H113F5N18O16S6 and a molecular weight of 2074.47 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate.

Molecular Properties

• Compound Name: [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate
• PubChem CID: 159010371
• Molecular Formula: C97H113F5N18O16S6
• Molecular Weight: 2074.47 g/mol
• Exact Mass: 2072.68
• IUPAC Name: [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate
• SMILES: C.COc1c(C)cnc(CSc2nc3ccc(CO)cc3[nH]2)c1C.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccnc(CSc2nc3ccccc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.Cc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1.O.O.O.O.O.O=C(F)F.[H][H].c1ccc(CSc2nc3ccccc3[nH]2)nc1
• InChI: InChI=1S/C17H19N3O3S.2C17H19N3O2S.C16H14F3N3OS.C15H15N3O2S.C13H11N3S.CF2O.CH4.5H2O.H2/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-7-18-15(11(2)16(10)22-3)9-23-17-19-13-5-4-12(8-21)6-14(13)20-17;1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17;1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-20-14-6-7-16-13(10(14)8-19)9-21-15-17-11-4-2-3-5-12(11)18-15;1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;2-1(3)4;;;;;;;/h5-8H,9H2,1-4H3,(H,19,20);4-7,21H,8-9H2,1-3H3,(H,19,20);2-3,5-8,21H,4,9-11H2,1H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);2-7,19H,8-9H2,1H3,(H,17,18);1-8H,9H2,(H,15,16);;1H4;5*1H2;1H
• InChIKey: RZRFNUZWIJKCJB-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 557.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.47
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The IUPAC name of [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate (CID 159010371) is [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate.

What is the SMILES notation for [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The canonical SMILES for [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate is C.COc1c(C)cnc(CSc2nc3ccc(CO)cc3[nH]2)c1C.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccnc(CSc2nc3ccccc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.Cc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1.O.O.O.O.O.O=C(F)F.[H][H].c1ccc(CSc2nc3ccccc3[nH]2)nc1.

What is the InChIKey of [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

The InChIKey is RZRFNUZWIJKCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.2C17H19N3O2S.C16H14F3N3OS.C15H15N3O2S.C13H11N3S.CF2O.CH4.5H2O.H2/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-7-18-15(11(2)16(10)22-3)9-23-17-19-13-5-4-12(8-21)6-14(13)20-17;1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17;1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-20-14-6-7-16-13(10(14)8-19)9-21-15-17-11-4-2-3-5-12(11)18-15;1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;2-1(3)4;;;;;;;/h5-8H,9H2,1-4H3,(H,19,20);4-7,21H,8-9H2,1-3H3,(H,19,20);2-3,5-8,21H,4,9-11H2,1H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);2-7,19H,8-9H2,1H3,(H,17,18);1-8H,9H2,(H,15,16);;1H4;5*1H2;1H.

What are the key properties of [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate?

[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate has a molecular weight of 2074.47 g/mol, XLogP of 17.89, 30 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxy-3-pyridinyl]methanol;3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol;carbonyl difluoride;methane;[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl]methanol;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole;pentahydrate is sourced from PubChem (CID 159010371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).