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

C14H24O3S — CID 79922148

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O3S/c1-2-6-16-11-13(15)12-3-7-17-14(10-12)4-8-18-9-5-14/h12H,2-11H2,1H3
InChIKeyQRLIQOPGQIARGR-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.67
Rot. Bonds5

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

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone (PubChem CID 79922148) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
PubChem CID79922148
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O3S/c1-2-6-16-11-13(15)12-3-7-17-14(10-12)4-8-18-9-5-14/h12H,2-11H2,1H3
InChIKeyQRLIQOPGQIARGR-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 114032509
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-propoxypropan-1-one
CID 105116596
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone
CID 116590914
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 116588928
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hexan-1-one
CID 114247062
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 116594117

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone (CID 79922148) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone is CCCOCC(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone?
The InChIKey is QRLIQOPGQIARGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-2-6-16-11-13(15)12-3-7-17-14(10-12)4-8-18-9-5-14/h12H,2-11H2,1H3.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone has a molecular weight of 272.41 g/mol, XLogP of 2.67, 5 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)-2-propoxyethanone is sourced from PubChem (CID 79922148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).