1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone

C21H21NO3S — CID 56764669

IUPAC1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCC2(CC1)OCCS2
InChIInChI=1S/C21H21NO3S/c23-20(22-11-9-21(10-12-22)24-13-14-26-21)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2
InChIKeyQFNGJVYHZODUQG-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.01
Rot. Bonds1

About 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone

1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone (PubChem CID 56764669) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
PubChem CID56764669
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCC2(CC1)OCCS2
InChIInChI=1S/C21H21NO3S/c23-20(22-11-9-21(10-12-22)24-13-14-26-21)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2
InChIKeyQFNGJVYHZODUQG-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone?
The IUPAC name of 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone (CID 56764669) is 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone.
What is the SMILES notation for 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone?
The canonical SMILES for 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCC2(CC1)OCCS2.
What is the InChIKey of 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone?
The InChIKey is QFNGJVYHZODUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-20(22-11-9-21(10-12-22)24-13-14-26-21)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2.
What are the key properties of 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone?
1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone has a molecular weight of 367.47 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 56764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).