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

C12H20O4S — CID 102899699

IUPAC3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C12H20O4S/c13-11(14)4-8-17(15)9-10-3-7-12(16-10)5-1-2-6-12/h10H,1-9H2,(H,13,14)
InChIKeyJXWOKEOHABSJTI-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.70
Rot. Bonds5

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

3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid (PubChem CID 102899699) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
PubChem CID102899699
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C12H20O4S/c13-11(14)4-8-17(15)9-10-3-7-12(16-10)5-1-2-6-12/h10H,1-9H2,(H,13,14)
InChIKeyJXWOKEOHABSJTI-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(Oxolan-2-yl)propylsulfinyl]propanoic acid
CID 65166139
2-[3-(Oxolan-2-yl)propylsulfinyl]propanoic acid
CID 65166190
2-Methyl-3-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid
CID 65166399
2-(6-Oxaspiro[4.5]decan-9-ylsulfonyl)propanoic acid
CID 79905668
3-(6-Oxaspiro[4.5]decan-9-ylsulfonyl)propanoic acid
CID 79906107
3-(6-Oxaspiro[4.5]decan-9-ylsulfinyl)butanoic acid
CID 79911208
2-(6-Oxaspiro[4.5]decan-9-ylsulfinyl)acetic acid
CID 79911376
3-(6-Oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propanoic acid
CID 79911643
2-Methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfinyl)propanoic acid
CID 79911646
3-(6-Oxaspiro[4.5]decan-9-ylsulfinyl)propanoic acid
CID 79911732
2-(6-Oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propanoic acid
CID 79911989
2-(6-Oxaspiro[4.5]decan-9-ylsulfinyl)propanoic acid
CID 79911990

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid (CID 102899699) is 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid is O=C(O)CCS(=O)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid?
The InChIKey is JXWOKEOHABSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c13-11(14)4-8-17(15)9-10-3-7-12(16-10)5-1-2-6-12/h10H,1-9H2,(H,13,14).
What are the key properties of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid?
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid has a molecular weight of 260.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 102899699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).