2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole

C18H20N2OS — CID 45007668

IUPAC2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCC(C)c1ccccc1OCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-13(2)14-7-3-6-10-17(14)21-11-12-22-18-19-15-8-4-5-9-16(15)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyTUDGRYFSVSDTFG-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.86
Rot. Bonds6

About 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole

2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 45007668) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID45007668
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCC(C)c1ccccc1OCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-13(2)14-7-3-6-10-17(14)21-11-12-22-18-19-15-8-4-5-9-16(15)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyTUDGRYFSVSDTFG-UHFFFAOYSA-N
XLogP4.86
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
CID 114266467
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
CID 16539500
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethanamine
CID 22675414
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
2-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18191831
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole (CID 45007668) is 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole is CC(C)c1ccccc1OCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is TUDGRYFSVSDTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-13(2)14-7-3-6-10-17(14)21-11-12-22-18-19-15-8-4-5-9-16(15)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole?
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 312.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 45007668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).