6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole

C16H17N3OS — CID 13018825

IUPAC6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
SMILESCC(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1
InChIInChI=1S/C16H17N3OS/c1-11(2)12-6-7-14-15(9-12)19-16(18-14)21(20)10-13-5-3-4-8-17-13/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyAXUSCOBVWXTIMG-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.39
Rot. Bonds4

About 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole

6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole (PubChem CID 13018825) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
PubChem CID13018825
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
SMILESCC(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1
InChIInChI=1S/C16H17N3OS/c1-11(2)12-6-7-14-15(9-12)19-16(18-14)21(20)10-13-5-3-4-8-17-13/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyAXUSCOBVWXTIMG-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The IUPAC name of 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole (CID 13018825) is 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole.
What is the SMILES notation for 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The canonical SMILES for 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole is CC(C)c1ccc2nc(S(=O)Cc3ccccn3)[nH]c2c1.
What is the InChIKey of 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
The InChIKey is AXUSCOBVWXTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(2)12-6-7-14-15(9-12)19-16(18-14)21(20)10-13-5-3-4-8-17-13/h3-9,11H,10H2,1-2H3,(H,18,19).
What are the key properties of 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole?
6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole has a molecular weight of 299.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole is sourced from PubChem (CID 13018825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).