5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate

C11H18O4S — CID 163437609

IUPAC5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate
SMILESCCC(=O)S(=O)OC1CCOC2(CCC2)C1
InChIInChI=1S/C11H18O4S/c1-2-10(12)16(13)15-9-4-7-14-11(8-9)5-3-6-11/h9H,2-8H2,1H3
InChIKeyAVUXPRRXRZXOQZ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.71
Rot. Bonds3

About 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate

5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate (PubChem CID 163437609) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate.

Molecular Properties

Compound Name5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate
PubChem CID163437609
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate
SMILESCCC(=O)S(=O)OC1CCOC2(CCC2)C1
InChIInChI=1S/C11H18O4S/c1-2-10(12)16(13)15-9-4-7-14-11(8-9)5-3-6-11/h9H,2-8H2,1H3
InChIKeyAVUXPRRXRZXOQZ-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(8R)-5-oxaspiro[3.5]nonan-8-yl] methanesulfonate
CID 96581378
(1-ethoxycyclopentyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116747845
N-methyl-1-[3-(5-oxaspiro[3.5]nonan-8-yloxy)cyclobutyl]methanamine
CID 79894716
(1-ethoxycyclopentyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 116747768
(1-ethoxycyclohexyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116748384
1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777
2-(5-oxaspiro[3.5]nonan-8-yloxy)ethanamine
CID 79893869
1-(1-oxaspiro[5.5]undecan-4-yl)propan-2-one
CID 79894719
3-(5-oxaspiro[3.5]nonan-8-yl)pentan-3-ol
CID 79898847
2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
CID 79912071
N-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)propan-1-amine
CID 79894166
2-(6-oxaspiro[4.5]decan-9-yl)pentan-3-one
CID 79894342

Frequently Asked Questions

What is the IUPAC name of 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate?
The IUPAC name of 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate (CID 163437609) is 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate.
What is the SMILES notation for 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate?
The canonical SMILES for 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate is CCC(=O)S(=O)OC1CCOC2(CCC2)C1.
What is the InChIKey of 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate?
The InChIKey is AVUXPRRXRZXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-2-10(12)16(13)15-9-4-7-14-11(8-9)5-3-6-11/h9H,2-8H2,1H3.
What are the key properties of 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate?
5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate has a molecular weight of 246.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxaspiro[3.5]nonan-8-yl 1-oxopropane-1-sulfinate is sourced from PubChem (CID 163437609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).