2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

C12H20O4S — CID 138517746

IUPAC2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESCSCCC1OC2(CCCCC2)OC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-17-8-5-9-10(11(13)14)16-12(15-9)6-3-2-4-7-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFMOJFHBOABYLHI-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.27
Rot. Bonds4

About 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 138517746) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID138517746
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESCSCCC1OC2(CCCCC2)OC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-17-8-5-9-10(11(13)14)16-12(15-9)6-3-2-4-7-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyFMOJFHBOABYLHI-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-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (CID 138517746) is 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is CSCCC1OC2(CCCCC2)OC1C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FMOJFHBOABYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-17-8-5-9-10(11(13)14)16-12(15-9)6-3-2-4-7-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic 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-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 138517746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).