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

C11H18O3S — CID 79900877

IUPAC2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
SMILESCC(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C11H18O3S/c1-8(10(12)13)9-2-4-14-11(6-9)3-5-15-7-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyULFVOWVLGGEXEK-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.01
Rot. Bonds2

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

2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid (PubChem CID 79900877) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
PubChem CID79900877
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid
SMILESCC(C(=O)O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C11H18O3S/c1-8(10(12)13)9-2-4-14-11(6-9)3-5-15-7-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyULFVOWVLGGEXEK-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.01
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)propanoic acid?
The IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid (CID 79900877) is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid.
What is the SMILES notation for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
The canonical SMILES for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid is CC(C(=O)O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
The InChIKey is ULFVOWVLGGEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(10(12)13)9-2-4-14-11(6-9)3-5-15-7-11/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid?
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propanoic acid has a molecular weight of 230.33 g/mol, XLogP of 2.01, 2 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)propanoic acid is sourced from PubChem (CID 79900877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).