2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole

C13H16N2OS — CID 5149390

IUPAC2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESc1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIInChI=1S/C13H16N2OS/c1-2-7-12-11(6-1)14-13(15-12)17-9-10-5-3-4-8-16-10/h1-2,6-7,10H,3-5,8-9H2,(H,14,15)
InChIKeyXIZHMMRUAFMWAJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.22
Rot. Bonds3

About 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole

2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole (PubChem CID 5149390) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
PubChem CID5149390
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESc1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIInChI=1S/C13H16N2OS/c1-2-7-12-11(6-1)14-13(15-12)17-9-10-5-3-4-8-16-10/h1-2,6-7,10H,3-5,8-9H2,(H,14,15)
InChIKeyXIZHMMRUAFMWAJ-UHFFFAOYSA-N
XLogP3.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole (CID 5149390) is 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole is c1ccc2[nH]c(SCC3CCCCO3)nc2c1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The InChIKey is XIZHMMRUAFMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-7-12-11(6-1)14-13(15-12)17-9-10-5-3-4-8-16-10/h1-2,6-7,10H,3-5,8-9H2,(H,14,15).
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole has a molecular weight of 248.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 5149390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).