3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

C18H22O3S — CID 171948792

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)CCO2)C1CC2CCC(C1)S2=O
InChIInChI=1S/C18H22O3S/c19-17(14-10-15-3-4-16(11-14)22(15)20)5-1-12-2-6-18-13(9-12)7-8-21-18/h2,6,9,14-16H,1,3-5,7-8,10-11H2
InChIKeyWJLZPPNHIDINNE-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.81
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 171948792) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID171948792
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)CCO2)C1CC2CCC(C1)S2=O
InChIInChI=1S/C18H22O3S/c19-17(14-10-15-3-4-16(11-14)22(15)20)5-1-12-2-6-18-13(9-12)7-8-21-18/h2,6,9,14-16H,1,3-5,7-8,10-11H2
InChIKeyWJLZPPNHIDINNE-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2,3-dihydro-1-benzofuran-5-yl)-5-(oxolan-2-yl)pentan-3-one
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3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
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5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 171948792) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is O=C(CCc1ccc2c(c1)CCO2)C1CC2CCC(C1)S2=O.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is WJLZPPNHIDINNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c19-17(14-10-15-3-4-16(11-14)22(15)20)5-1-12-2-6-18-13(9-12)7-8-21-18/h2,6,9,14-16H,1,3-5,7-8,10-11H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 318.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 171948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).