2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid

C13H22O3S2 — CID 88629453

IUPAC2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid
SMILESCCC1OC2(CCCC(CC(=O)O)C2)SC1CS
InChIInChI=1S/C13H22O3S2/c1-2-10-11(8-17)18-13(16-10)5-3-4-9(7-13)6-12(14)15/h9-11,17H,2-8H2,1H3,(H,14,15)
InChIKeyOFZIIPIYWSUEMD-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid

2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid (PubChem CID 88629453) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid
PubChem CID88629453
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Name2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid
SMILESCCC1OC2(CCCC(CC(=O)O)C2)SC1CS
InChIInChI=1S/C13H22O3S2/c1-2-10-11(8-17)18-13(16-10)5-3-4-9(7-13)6-12(14)15/h9-11,17H,2-8H2,1H3,(H,14,15)
InChIKeyOFZIIPIYWSUEMD-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid (CID 88629453) is 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid is CCC1OC2(CCCC(CC(=O)O)C2)SC1CS.
What is the InChIKey of 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid?
The InChIKey is OFZIIPIYWSUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-2-10-11(8-17)18-13(16-10)5-3-4-9(7-13)6-12(14)15/h9-11,17H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid?
2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid has a molecular weight of 290.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetic acid is sourced from PubChem (CID 88629453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).