6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole

C18H17FN2O3S — CID 40739190

IUPAC6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3cc(F)cc4c3OCOC4)[nH]c2c1
InChIInChI=1S/C18H17FN2O3S/c1-2-23-14-3-4-15-16(7-14)21-18(20-15)25-9-12-6-13(19)5-11-8-22-10-24-17(11)12/h3-7H,2,8-10H2,1H3,(H,20,21)
InChIKeyALBKFDTUWTXJJN-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.26
Rot. Bonds5

About 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole

6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 40739190) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID40739190
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3cc(F)cc4c3OCOC4)[nH]c2c1
InChIInChI=1S/C18H17FN2O3S/c1-2-23-14-3-4-15-16(7-14)21-18(20-15)25-9-12-6-13(19)5-11-8-22-10-24-17(11)12/h3-7H,2,8-10H2,1H3,(H,20,21)
InChIKeyALBKFDTUWTXJJN-UHFFFAOYSA-N
XLogP4.26
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;dihydrochloride
CID 11349505
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole (CID 40739190) is 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole is CCOc1ccc2nc(SCc3cc(F)cc4c3OCOC4)[nH]c2c1.
What is the InChIKey of 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is ALBKFDTUWTXJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-2-23-14-3-4-15-16(7-14)21-18(20-15)25-9-12-6-13(19)5-11-8-22-10-24-17(11)12/h3-7H,2,8-10H2,1H3,(H,20,21).
What are the key properties of 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole?
6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 360.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 40739190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).