1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one

C14H24O2S — CID 79893805

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
SMILESCCCC(=O)CC1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O2S/c1-2-3-13(15)10-12-4-7-16-14(11-12)5-8-17-9-6-14/h12H,2-11H2,1H3
InChIKeyCYGXLTUMSVCXSJ-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.44
Rot. Bonds4

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one (PubChem CID 79893805) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
PubChem CID79893805
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
SMILESCCCC(=O)CC1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O2S/c1-2-3-13(15)10-12-4-7-16-14(11-12)5-8-17-9-6-14/h12H,2-11H2,1H3
InChIKeyCYGXLTUMSVCXSJ-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one (CID 79893805) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one is CCCC(=O)CC1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The InChIKey is CYGXLTUMSVCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-2-3-13(15)10-12-4-7-16-14(11-12)5-8-17-9-6-14/h12H,2-11H2,1H3.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one has a molecular weight of 256.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one is sourced from PubChem (CID 79893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).