1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone

C18H21NO2S — CID 155565900

IUPAC1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2ccccn2)cc1C
InChIInChI=1S/C18H21NO2S/c1-12(2)14-10-17(21-4)13(3)9-15(14)16(20)11-22-18-7-5-6-8-19-18/h5-10,12H,11H2,1-4H3
InChIKeyDRUSTJKOGSMXMX-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.50
Rot. Bonds6

About 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone

1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 155565900) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone
PubChem CID155565900
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2ccccn2)cc1C
InChIInChI=1S/C18H21NO2S/c1-12(2)14-10-17(21-4)13(3)9-15(14)16(20)11-22-18-7-5-6-8-19-18/h5-10,12H,11H2,1-4H3
InChIKeyDRUSTJKOGSMXMX-UHFFFAOYSA-N
XLogP4.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone (CID 155565900) is 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone is COc1cc(C(C)C)c(C(=O)CSc2ccccn2)cc1C.
What is the InChIKey of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is DRUSTJKOGSMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-12(2)14-10-17(21-4)13(3)9-15(14)16(20)11-22-18-7-5-6-8-19-18/h5-10,12H,11H2,1-4H3.
What are the key properties of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone?
1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 315.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 155565900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).