3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one

C13H16N2O2S — CID 43218622

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
SMILESCCOc1ccc2nc(SC(C)C(C)=O)[nH]c2c1
InChIInChI=1S/C13H16N2O2S/c1-4-17-10-5-6-11-12(7-10)15-13(14-11)18-9(3)8(2)16/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKeyUHOXXKHLSMDFID-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.03
Rot. Bonds5

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one (PubChem CID 43218622) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
PubChem CID43218622
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
SMILESCCOc1ccc2nc(SC(C)C(C)=O)[nH]c2c1
InChIInChI=1S/C13H16N2O2S/c1-4-17-10-5-6-11-12(7-10)15-13(14-11)18-9(3)8(2)16/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKeyUHOXXKHLSMDFID-UHFFFAOYSA-N
XLogP3.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one (CID 43218622) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one is CCOc1ccc2nc(SC(C)C(C)=O)[nH]c2c1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one?
The InChIKey is UHOXXKHLSMDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-17-10-5-6-11-12(7-10)15-13(14-11)18-9(3)8(2)16/h5-7,9H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one has a molecular weight of 264.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 43218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).