1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone

C18H18N2O2S — CID 112774459

IUPAC1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nc2ccccc2n1C
InChIInChI=1S/C18H18N2O2S/c1-13(21)14-7-3-6-10-17(14)22-11-12-23-18-19-15-8-4-5-9-16(15)20(18)2/h3-10H,11-12H2,1-2H3
InChIKeyTZPVVUWEMXKHHL-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone

1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone (PubChem CID 112774459) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
PubChem CID112774459
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nc2ccccc2n1C
InChIInChI=1S/C18H18N2O2S/c1-13(21)14-7-3-6-10-17(14)22-11-12-23-18-19-15-8-4-5-9-16(15)20(18)2/h3-10H,11-12H2,1-2H3
InChIKeyTZPVVUWEMXKHHL-UHFFFAOYSA-N
XLogP3.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
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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1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
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CID 1354019
N-[1-(2-chlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone (CID 112774459) is 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nc2ccccc2n1C.
What is the InChIKey of 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone?
The InChIKey is TZPVVUWEMXKHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13(21)14-7-3-6-10-17(14)22-11-12-23-18-19-15-8-4-5-9-16(15)20(18)2/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone?
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone is sourced from PubChem (CID 112774459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).