1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone

C18H18N2O3S — CID 112775404

IUPAC1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
SMILESCOc1ccc2nc(SCCOc3ccccc3C(C)=O)[nH]c2c1
InChIInChI=1S/C18H18N2O3S/c1-12(21)14-5-3-4-6-17(14)23-9-10-24-18-19-15-8-7-13(22-2)11-16(15)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyXEYZGEDHCCVYDV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.95
Rot. Bonds7

About 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 112775404) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
PubChem CID112775404
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
SMILESCOc1ccc2nc(SCCOc3ccccc3C(C)=O)[nH]c2c1
InChIInChI=1S/C18H18N2O3S/c1-12(21)14-5-3-4-6-17(14)23-9-10-24-18-19-15-8-7-13(22-2)11-16(15)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyXEYZGEDHCCVYDV-UHFFFAOYSA-N
XLogP3.95
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
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6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
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N-(2-ethoxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610679
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136969503
6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
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6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone (CID 112775404) is 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone is COc1ccc2nc(SCCOc3ccccc3C(C)=O)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is XEYZGEDHCCVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12(21)14-5-3-4-6-17(14)23-9-10-24-18-19-15-8-7-13(22-2)11-16(15)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 112775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).