1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one

C17H23NO2S — CID 105119747

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H23NO2S/c19-16(4-3-14-2-1-8-18-13-14)15-5-9-20-17(12-15)6-10-21-11-7-17/h1-2,8,13,15H,3-7,9-12H2
InChIKeyNLEUBXCEFVEWGA-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.28
Rot. Bonds4

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one (PubChem CID 105119747) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one
PubChem CID105119747
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H23NO2S/c19-16(4-3-14-2-1-8-18-13-14)15-5-9-20-17(12-15)6-10-21-11-7-17/h1-2,8,13,15H,3-7,9-12H2
InChIKeyNLEUBXCEFVEWGA-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanone
CID 79921687
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyridin-4-ylpropan-1-one
CID 105116552
1-(1-oxaspiro[5.5]undecan-4-yl)-3-pyridin-4-ylpropan-1-one
CID 105118669
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-amine
CID 105170881
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanamine
CID 79914945
3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116603291
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-3-ylethanamine
CID 79914836
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one (CID 105119747) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one?
The InChIKey is NLEUBXCEFVEWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-16(4-3-14-2-1-8-18-13-14)15-5-9-20-17(12-15)6-10-21-11-7-17/h1-2,8,13,15H,3-7,9-12H2.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one has a molecular weight of 305.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 105119747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).