2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole

C17H18N2O2S — CID 2772647

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-11-12-22-17-18-15-5-3-4-6-16(15)19-17/h3-10H,2,11-12H2,1H3,(H,18,19)
InChIKeyKAXKPYUNIVGKIF-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.13
Rot. Bonds7

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 2772647) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID2772647
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-11-12-22-17-18-15-5-3-4-6-16(15)19-17/h3-10H,2,11-12H2,1H3,(H,18,19)
InChIKeyKAXKPYUNIVGKIF-UHFFFAOYSA-N
XLogP4.13
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole (CID 2772647) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole is CCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is KAXKPYUNIVGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-11-12-22-17-18-15-5-3-4-6-16(15)19-17/h3-10H,2,11-12H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 314.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 2772647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).