methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate

C13H22O4S — CID 66116192

IUPACmethyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCC1COC2(CCCC2)O1
InChIInChI=1S/C13H22O4S/c1-10(7-12(14)15-2)18-9-11-8-16-13(17-11)5-3-4-6-13/h10-11H,3-9H2,1-2H3
InChIKeyYXHZLJQMPHELIJ-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.36
Rot. Bonds5

About methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate

methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate (PubChem CID 66116192) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
PubChem CID66116192
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namemethyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCC1COC2(CCCC2)O1
InChIInChI=1S/C13H22O4S/c1-10(7-12(14)15-2)18-9-11-8-16-13(17-11)5-3-4-6-13/h10-11H,3-9H2,1-2H3
InChIKeyYXHZLJQMPHELIJ-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate?
The IUPAC name of methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate (CID 66116192) is methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate is COC(=O)CC(C)SCC1COC2(CCCC2)O1.
What is the InChIKey of methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate?
The InChIKey is YXHZLJQMPHELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-10(7-12(14)15-2)18-9-11-8-16-13(17-11)5-3-4-6-13/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate?
methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate has a molecular weight of 274.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 66116192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).