5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one

C8H12O4S — CID 59514940

IUPAC5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one
SMILESCSCCC12OCC(COC1=O)O2
InChIInChI=1S/C8H12O4S/c1-13-3-2-8-7(9)10-4-6(12-8)5-11-8/h6H,2-5H2,1H3
InChIKeyRAIONNYTUCGQSQ-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.41
Rot. Bonds3

About 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one

5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one (PubChem CID 59514940) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one
PubChem CID59514940
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one
SMILESCSCCC12OCC(COC1=O)O2
InChIInChI=1S/C8H12O4S/c1-13-3-2-8-7(9)10-4-6(12-8)5-11-8/h6H,2-5H2,1H3
InChIKeyRAIONNYTUCGQSQ-UHFFFAOYSA-N
XLogP0.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one (CID 59514940) is 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one is CSCCC12OCC(COC1=O)O2.
What is the InChIKey of 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one?
The InChIKey is RAIONNYTUCGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-13-3-2-8-7(9)10-4-6(12-8)5-11-8/h6H,2-5H2,1H3.
What are the key properties of 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one?
5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one has a molecular weight of 204.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-3,6,8-trioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 59514940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).