2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid

C12H20O3S — CID 79899398

IUPAC2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O3S/c1-2-10(11(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySVTIZYXWYPSPNG-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.40
Rot. Bonds3

About 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid

2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid (PubChem CID 79899398) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid
PubChem CID79899398
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O3S/c1-2-10(11(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySVTIZYXWYPSPNG-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid?
The IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid (CID 79899398) is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid.
What is the SMILES notation for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid?
The canonical SMILES for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid is CCC(C(=O)O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid?
The InChIKey is SVTIZYXWYPSPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-10(11(13)14)9-3-5-15-12(7-9)4-6-16-8-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid?
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid has a molecular weight of 244.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid is sourced from PubChem (CID 79899398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).