2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid

C13H22O3S — CID 79899399

IUPAC2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22O3S/c1-2-11(12(14)15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyGCBSDGCKFPVBCD-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.79
Rot. Bonds3

About 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid

2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid (PubChem CID 79899399) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid
PubChem CID79899399
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H22O3S/c1-2-11(12(14)15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyGCBSDGCKFPVBCD-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid?
The IUPAC name of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid (CID 79899399) is 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid.
What is the SMILES notation for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid?
The canonical SMILES for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid is CCC(C(=O)O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid?
The InChIKey is GCBSDGCKFPVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-11(12(14)15)10-3-6-16-13(9-10)4-7-17-8-5-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid?
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid has a molecular weight of 258.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid is sourced from PubChem (CID 79899399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).