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

C14H18N2OS — CID 4964219

IUPAC6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCC3CCCCO3)[nH]c2c1
InChIInChI=1S/C14H18N2OS/c1-10-5-6-12-13(8-10)16-14(15-12)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyOHPXLGAVCLQUJW-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.53
Rot. Bonds3

About 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole

6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole (PubChem CID 4964219) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
PubChem CID4964219
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCC3CCCCO3)[nH]c2c1
InChIInChI=1S/C14H18N2OS/c1-10-5-6-12-13(8-10)16-14(15-12)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyOHPXLGAVCLQUJW-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole (CID 4964219) is 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole is Cc1ccc2nc(SCC3CCCCO3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
The InChIKey is OHPXLGAVCLQUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-5-6-12-13(8-10)16-14(15-12)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole?
6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole has a molecular weight of 262.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(oxan-2-ylmethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 4964219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).