1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

C13H22O2S — CID 79893655

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCCCC(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-2-3-12(14)8-11-4-6-15-13(9-11)5-7-16-10-13/h11H,2-10H2,1H3
InChIKeyAGCAUSVCVSRCAG-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.05
Rot. Bonds4

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (PubChem CID 79893655) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
PubChem CID79893655
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCCCC(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-2-3-12(14)8-11-4-6-15-13(9-11)5-7-16-10-13/h11H,2-10H2,1H3
InChIKeyAGCAUSVCVSRCAG-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (CID 79893655) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is CCCC(=O)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The InChIKey is AGCAUSVCVSRCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-3-12(14)8-11-4-6-15-13(9-11)5-7-16-10-13/h11H,2-10H2,1H3.
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one has a molecular weight of 242.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is sourced from PubChem (CID 79893655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).