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

C14H24O3S — CID 102896298

IUPAC3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
SMILESCC(C)C(SCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C14H24O3S/c1-10(2)12(13(15)16)18-9-11-5-8-14(17-11)6-3-4-7-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyRCJQNQBFUCZQCD-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.32
Rot. Bonds5

About 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid

3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid (PubChem CID 102896298) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
PubChem CID102896298
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
SMILESCC(C)C(SCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C14H24O3S/c1-10(2)12(13(15)16)18-9-11-5-8-14(17-11)6-3-4-7-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyRCJQNQBFUCZQCD-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896297
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)pentanoic acid
CID 102899293
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
CID 102899718
(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
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 102899178
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)-N-propan-2-ylacetamide
CID 102896860
2-[butan-2-yl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetic acid
CID 102899153
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane
CID 102899905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid (CID 102896298) is 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid is CC(C)C(SCC1CCC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is RCJQNQBFUCZQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-10(2)12(13(15)16)18-9-11-5-8-14(17-11)6-3-4-7-14/h10-12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid?
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 272.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 102896298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).