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

C14H24O4S — CID 102899718

IUPAC3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H24O4S/c1-10(2)12(13(15)16)19(17)9-11-5-8-14(18-11)6-3-4-7-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyTWGGTOIRYAAKPU-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.34
Rot. Bonds5

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

3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid (PubChem CID 102899718) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
PubChem CID102899718
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H24O4S/c1-10(2)12(13(15)16)19(17)9-11-5-8-14(18-11)6-3-4-7-14/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyTWGGTOIRYAAKPU-UHFFFAOYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propan-1-amine
CID 102902989
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine
CID 102903017
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
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
CID 102899699
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
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
2-[butan-2-yl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetic acid
CID 102899153
2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896297
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)-N-propan-2-ylacetamide
CID 102896860
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid (CID 102899718) is 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid is CC(C)C(C(=O)O)S(=O)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid?
The InChIKey is TWGGTOIRYAAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-10(2)12(13(15)16)19(17)9-11-5-8-14(18-11)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-ylmethylsulfinyl)butanoic acid?
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.34, 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-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 102899718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).