2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol

C18H17ClN2O3S — CID 7995972

IUPAC2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ccc3c(c2)OCCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2O3S/c19-12-1-3-14-15(9-12)21(5-6-22)18(20-14)11-25-13-2-4-16-17(10-13)24-8-7-23-16/h1-4,9-10,22H,5-8,11H2
InChIKeyKAVUTOFAFHMRGA-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.75
Rot. Bonds5

About 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol

2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol (PubChem CID 7995972) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol
PubChem CID7995972
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ccc3c(c2)OCCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2O3S/c19-12-1-3-14-15(9-12)21(5-6-22)18(20-14)11-25-13-2-4-16-17(10-13)24-8-7-23-16/h1-4,9-10,22H,5-8,11H2
InChIKeyKAVUTOFAFHMRGA-UHFFFAOYSA-N
XLogP3.75
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol (CID 7995972) is 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol is OCCn1c(CSc2ccc3c(c2)OCCO3)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol?
The InChIKey is KAVUTOFAFHMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-12-1-3-14-15(9-12)21(5-6-22)18(20-14)11-25-13-2-4-16-17(10-13)24-8-7-23-16/h1-4,9-10,22H,5-8,11H2.
What are the key properties of 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol?
2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol has a molecular weight of 376.87 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 7995972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).