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

C12H20O4S — CID 64915696

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-9(11(13)14)7-17-8-10-6-15-12(16-10)4-2-3-5-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyPKURTFWJMIPGED-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.13
Rot. Bonds5

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

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid (PubChem CID 64915696) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
PubChem CID64915696
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4S/c1-9(11(13)14)7-17-8-10-6-15-12(16-10)4-2-3-5-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyPKURTFWJMIPGED-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid (CID 64915696) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid is CC(CSCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is PKURTFWJMIPGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-9(11(13)14)7-17-8-10-6-15-12(16-10)4-2-3-5-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 64915696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).