1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C13H14N2O2S — CID 5042649

IUPAC1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyUZPBESRMSVKTTP-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.40
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 5042649) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID5042649
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccn2C)cc1
InChIInChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyUZPBESRMSVKTTP-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 5042649) is 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is COc1ccc(C(=O)CSc2nccn2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is UZPBESRMSVKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15-8-7-14-13(15)18-9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 262.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 5042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).