1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone

C17H19NOS — CID 83119793

IUPAC1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C17H19NOS/c1-12(19)16-10-9-15(11-18-16)20-14-7-5-13(6-8-14)17(2,3)4/h5-11H,1-4H3
InChIKeyYXXUSNSINGGJFU-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.73
Rot. Bonds3

About 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone

1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone (PubChem CID 83119793) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
PubChem CID83119793
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C17H19NOS/c1-12(19)16-10-9-15(11-18-16)20-14-7-5-13(6-8-14)17(2,3)4/h5-11H,1-4H3
InChIKeyYXXUSNSINGGJFU-UHFFFAOYSA-N
XLogP4.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone (CID 83119793) is 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone is CC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone?
The InChIKey is YXXUSNSINGGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(19)16-10-9-15(11-18-16)20-14-7-5-13(6-8-14)17(2,3)4/h5-11H,1-4H3.
What are the key properties of 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone?
1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone has a molecular weight of 285.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone is sourced from PubChem (CID 83119793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).