2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole

C17H21ClN2O3S — CID 47028193

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole
SMILESCOCCn1c(SCc2cc(Cl)cc3c2OCOC3)nc(C)c1C
InChIInChI=1S/C17H21ClN2O3S/c1-11-12(2)20(4-5-21-3)17(19-11)24-9-14-7-15(18)6-13-8-22-10-23-16(13)14/h6-7H,4-5,8-10H2,1-3H3
InChIKeyYUHXELQDUBNKTF-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.96
Rot. Bonds6

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole (PubChem CID 47028193) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole
PubChem CID47028193
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole
SMILESCOCCn1c(SCc2cc(Cl)cc3c2OCOC3)nc(C)c1C
InChIInChI=1S/C17H21ClN2O3S/c1-11-12(2)20(4-5-21-3)17(19-11)24-9-14-7-15(18)6-13-8-22-10-23-16(13)14/h6-7H,4-5,8-10H2,1-3H3
InChIKeyYUHXELQDUBNKTF-UHFFFAOYSA-N
XLogP3.96
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole (CID 47028193) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole is COCCn1c(SCc2cc(Cl)cc3c2OCOC3)nc(C)c1C.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole?
The InChIKey is YUHXELQDUBNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-11-12(2)20(4-5-21-3)17(19-11)24-9-14-7-15(18)6-13-8-22-10-23-16(13)14/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole has a molecular weight of 368.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole is sourced from PubChem (CID 47028193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).