2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid

C13H22O3S — CID 102896297

IUPAC2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C13H22O3S/c1-2-11(12(14)15)17-9-10-5-8-13(16-10)6-3-4-7-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyIUHPLKOFSSFATM-UHFFFAOYSA-N
MW258.38 g/mol
LogP3.07
Rot. Bonds5

About 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid

2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid (PubChem CID 102896297) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
PubChem CID102896297
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C13H22O3S/c1-2-11(12(14)15)17-9-10-5-8-13(16-10)6-3-4-7-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyIUHPLKOFSSFATM-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896298
(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid
CID 102896242
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)pentanoic acid
CID 102899293
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 102899178
2-[butan-2-yl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetic acid
CID 102899153
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
CID 102899718
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
CID 102899337
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-butyl-1-oxaspiro[4.5]decane
CID 154513555
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 102896273

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid (CID 102896297) is 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid is CCC(SCC1CCC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is IUHPLKOFSSFATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-11(12(14)15)17-9-10-5-8-13(16-10)6-3-4-7-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 258.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 102896297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).