1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole

C19H26N2O3S — CID 46230850

IUPAC1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole
SMILESCCOC(c1ccc2c(c1)OCCO2)C(SC(C)(C)C)n1ccnc1
InChIInChI=1S/C19H26N2O3S/c1-5-22-17(14-6-7-15-16(12-14)24-11-10-23-15)18(25-19(2,3)4)21-9-8-20-13-21/h6-9,12-13,17-18H,5,10-11H2,1-4H3
InChIKeyCAUHKDAIFSLMRU-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.46
Rot. Bonds6

About 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole

1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole (PubChem CID 46230850) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole.

Molecular Properties

Compound Name1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole
PubChem CID46230850
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole
SMILESCCOC(c1ccc2c(c1)OCCO2)C(SC(C)(C)C)n1ccnc1
InChIInChI=1S/C19H26N2O3S/c1-5-22-17(14-6-7-15-16(12-14)24-11-10-23-15)18(25-19(2,3)4)21-9-8-20-13-21/h6-9,12-13,17-18H,5,10-11H2,1-4H3
InChIKeyCAUHKDAIFSLMRU-UHFFFAOYSA-N
XLogP4.46
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole?
The IUPAC name of 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole (CID 46230850) is 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole.
What is the SMILES notation for 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole?
The canonical SMILES for 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole is CCOC(c1ccc2c(c1)OCCO2)C(SC(C)(C)C)n1ccnc1.
What is the InChIKey of 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole?
The InChIKey is CAUHKDAIFSLMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-5-22-17(14-6-7-15-16(12-14)24-11-10-23-15)18(25-19(2,3)4)21-9-8-20-13-21/h6-9,12-13,17-18H,5,10-11H2,1-4H3.
What are the key properties of 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole?
1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole has a molecular weight of 362.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butylsulfanyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxyethyl]imidazole is sourced from PubChem (CID 46230850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).