2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid

C12H20O4S — CID 81228739

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-11(2,10(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyVKHVQXYEJVVNSZ-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.27
Rot. Bonds4

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid (PubChem CID 81228739) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
PubChem CID81228739
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(C)(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-11(2,10(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyVKHVQXYEJVVNSZ-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid (CID 81228739) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid is CC(C)(SCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is VKHVQXYEJVVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-11(2,10(13)14)17-8-9-7-15-12(16-9)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 81228739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).