2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid

C11H18O4S — CID 43352451

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C11H18O4S/c1-8(10(12)13)16-7-9-6-14-11(15-9)4-2-3-5-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyRCXSYHPIFVYBMZ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.88
Rot. Bonds4

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid (PubChem CID 43352451) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
PubChem CID43352451
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C11H18O4S/c1-8(10(12)13)16-7-9-6-14-11(15-9)4-2-3-5-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyRCXSYHPIFVYBMZ-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

Analyze 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl 3-(2-(2-oxo-1,3-dioxolan-4-yl)ethylthio)propanoate
CID 118389509
(2S)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 169829840
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
CID 43169802
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 64915696
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoate
CID 66114442
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-1-ol
CID 66137500
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683315
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 81228739
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol
CID 104086899

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid (CID 43352451) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid is CC(SCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is RCXSYHPIFVYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8(10(12)13)16-7-9-6-14-11(15-9)4-2-3-5-11/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 43352451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).