1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone

C19H19Cl2NO2S — CID 21187950

IUPAC1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-19-7-6-12(8-18(19)24-13-4-2-3-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h6-8,10-11,13H,2-5,9H2,1H3
InChIKeyMNWILQYPCRWVGJ-UHFFFAOYSA-N
MW396.34 g/mol
LogP5.86
Rot. Bonds6

About 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone

1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone (PubChem CID 21187950) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
PubChem CID21187950
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-19-7-6-12(8-18(19)24-13-4-2-3-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h6-8,10-11,13H,2-5,9H2,1H3
InChIKeyMNWILQYPCRWVGJ-UHFFFAOYSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone (CID 21187950) is 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone is CSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The InChIKey is MNWILQYPCRWVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-25-19-7-6-12(8-18(19)24-13-4-2-3-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h6-8,10-11,13H,2-5,9H2,1H3.
What are the key properties of 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone has a molecular weight of 396.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone is sourced from PubChem (CID 21187950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).