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

C13H22O4S — CID 105353846

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C13H22O4S/c1-9(2)11(12(14)15)18-8-10-7-16-13(17-10)5-3-4-6-13/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyPBIYGSWOHJTSFN-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.51
Rot. Bonds5

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

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid (PubChem CID 105353846) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
PubChem CID105353846
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C13H22O4S/c1-9(2)11(12(14)15)18-8-10-7-16-13(17-10)5-3-4-6-13/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyPBIYGSWOHJTSFN-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-Dioxolan-2-ylmethylsulfanylmethyl)pentanoic acid
CID 123351070
(2S)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 169829840
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
CID 43169802
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352451
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 64915696
2-[1-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443092
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoate
CID 66114442
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoic acid
CID 81228739
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 105352975

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid (CID 105353846) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid is CC(C)C(SCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is PBIYGSWOHJTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-9(2)11(12(14)15)18-8-10-7-16-13(17-10)5-3-4-6-13/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 274.38 g/mol, XLogP of 2.51, 5 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)-3-methylbutanoic acid is sourced from PubChem (CID 105353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).