3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid

C11H18O4S — CID 43352504

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H18O4S/c12-10(13)3-6-16-8-9-7-14-11(15-9)4-1-2-5-11/h9H,1-8H2,(H,12,13)
InChIKeyWGWIHCXDQJGGPG-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.88
Rot. Bonds5

About 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid (PubChem CID 43352504) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
PubChem CID43352504
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H18O4S/c12-10(13)3-6-16-8-9-7-14-11(15-9)4-1-2-5-11/h9H,1-8H2,(H,12,13)
InChIKeyWGWIHCXDQJGGPG-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid (CID 43352504) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid is O=C(O)CCSCC1COC2(CCCC2)O1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is WGWIHCXDQJGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10(13)3-6-16-8-9-7-14-11(15-9)4-1-2-5-11/h9H,1-8H2,(H,12,13).
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 43352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).