2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine

C14H19N3O3S — CID 22394091

IUPAC2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine
SMILESCOCCCOc1ccnc(CS(=O)c2ncc[nH]2)c1C
InChIInChI=1S/C14H19N3O3S/c1-11-12(10-21(18)14-16-6-7-17-14)15-5-4-13(11)20-9-3-8-19-2/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyGOWCSVWWNKIJKX-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.84
Rot. Bonds8

About 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine

2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine (PubChem CID 22394091) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine
PubChem CID22394091
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine
SMILESCOCCCOc1ccnc(CS(=O)c2ncc[nH]2)c1C
InChIInChI=1S/C14H19N3O3S/c1-11-12(10-21(18)14-16-6-7-17-14)15-5-4-13(11)20-9-3-8-19-2/h4-7H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyGOWCSVWWNKIJKX-UHFFFAOYSA-N
XLogP1.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine?
The IUPAC name of 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine (CID 22394091) is 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine is COCCCOc1ccnc(CS(=O)c2ncc[nH]2)c1C.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine?
The InChIKey is GOWCSVWWNKIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-11-12(10-21(18)14-16-6-7-17-14)15-5-4-13(11)20-9-3-8-19-2/h4-7H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine?
2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine has a molecular weight of 309.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfinylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine is sourced from PubChem (CID 22394091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).