2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

C13H14Cl2N2OS — CID 5149831

IUPAC2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCC3CC3(Cl)Cl)[nH]c2c1
InChIInChI=1S/C13H14Cl2N2OS/c1-2-18-9-3-4-10-11(5-9)17-12(16-10)19-7-8-6-13(8,14)15/h3-5,8H,2,6-7H2,1H3,(H,16,17)
InChIKeyUHJUIVPFOFFAAE-UHFFFAOYSA-N
MW317.24 g/mol
LogP4.25
Rot. Bonds5

About 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole

2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (PubChem CID 5149831) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
PubChem CID5149831
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCC3CC3(Cl)Cl)[nH]c2c1
InChIInChI=1S/C13H14Cl2N2OS/c1-2-18-9-3-4-10-11(5-9)17-12(16-10)19-7-8-6-13(8,14)15/h3-5,8H,2,6-7H2,1H3,(H,16,17)
InChIKeyUHJUIVPFOFFAAE-UHFFFAOYSA-N
XLogP4.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole (CID 5149831) is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(SCC3CC3(Cl)Cl)[nH]c2c1.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
The InChIKey is UHJUIVPFOFFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-2-18-9-3-4-10-11(5-9)17-12(16-10)19-7-8-6-13(8,14)15/h3-5,8H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole?
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole has a molecular weight of 317.24 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 5149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).