[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone

C19H22N2OS — CID 59577267

IUPAC[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)c1ccccc1SC1CN(C(=O)c2ccccn2)C1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)15-8-4-5-10-17(15)23-14-12-21(13-14)18(22)16-9-6-7-11-20-16/h4-11,14H,12-13H2,1-3H3
InChIKeyZSFWCKZRUHPJJU-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.00
Rot. Bonds3

About [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone

[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 59577267) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone
PubChem CID59577267
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC Name[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)c1ccccc1SC1CN(C(=O)c2ccccn2)C1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)15-8-4-5-10-17(15)23-14-12-21(13-14)18(22)16-9-6-7-11-20-16/h4-11,14H,12-13H2,1-3H3
InChIKeyZSFWCKZRUHPJJU-UHFFFAOYSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9837640
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CID 971364
2-Methyl-1-(2-oxo-2-phenylethyl)-5-[2-(phenylthio)ethyl]pyridinium bromide
CID 2894365
2-(ethylthio)-N-(3-pyridinylmethyl)benzamide
CID 970318
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyridin-2-ylmethanone
CID 4879889
[2-(Methylthio)phenyl][1-(2-pyridinylmethyl)-3-piperidinyl]methanone
CID 16191090
N-[2-(2-fluorophenyl)ethyl]-5-thiophen-3-ylpyridine-2-carboxamide
CID 155536836
5-{2-[(4-Tert-butylphenyl)thio]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2893991
N-[(4-aminophenyl)methyl]-3-methylsulfanylpyridine-2-carboxamide
CID 44325944
N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)-2-thiomorpholin-4-ylacetamide
CID 53563607
[3-(4-Methylphenyl)thiomorpholin-4-yl]-pyridin-2-ylmethanone
CID 72012096
1-[4-[5-(4-Methylsulfonylphenyl)pyridine-2-carbonyl]piperazin-1-yl]pentane-1,4-dione
CID 172434602

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone (CID 59577267) is [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone is CC(C)(C)c1ccccc1SC1CN(C(=O)c2ccccn2)C1.
What is the InChIKey of [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is ZSFWCKZRUHPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-19(2,3)15-8-4-5-10-17(15)23-14-12-21(13-14)18(22)16-9-6-7-11-20-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone?
[3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 326.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylphenyl)sulfanylazetidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 59577267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).