2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid

C11H18O4S — CID 79912071

IUPAC2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C11H18O4S/c1-8(10(12)13)16(14)9-3-6-15-11(7-9)4-2-5-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyNRJWMKDAXAAKLL-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.31
Rot. Bonds3

About 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid

2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid (PubChem CID 79912071) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
PubChem CID79912071
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C11H18O4S/c1-8(10(12)13)16(14)9-3-6-15-11(7-9)4-2-5-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyNRJWMKDAXAAKLL-UHFFFAOYSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid
CID 105355915
2-(1-oxaspiro[5.5]undecan-4-yl)propanoic acid
CID 79901459
(2S)-2-amino-2-[(8R)-5-oxaspiro[3.5]nonan-8-yl]acetic acid
CID 97050508
3-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79893658
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)propan-2-amine
CID 81190009
2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
CID 79911642
3-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116564393
3-amino-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116555810
3-(5-oxaspiro[3.5]nonan-8-yl)butan-2-ol
CID 79911578
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid?
The IUPAC name of 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid (CID 79912071) is 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid?
The canonical SMILES for 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid?
The InChIKey is NRJWMKDAXAAKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8(10(12)13)16(14)9-3-6-15-11(7-9)4-2-5-11/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid?
2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid is sourced from PubChem (CID 79912071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).