5-(methylsulfanylmethyl)oxolane-2,3-dione

C6H8O3S — CID 59067496

IUPAC5-(methylsulfanylmethyl)oxolane-2,3-dione
SMILESCSCC1CC(=O)C(=O)O1
InChIInChI=1S/C6H8O3S/c1-10-3-4-2-5(7)6(8)9-4/h4H,2-3H2,1H3
InChIKeyAEEPVOJNBJFWTO-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.23
Rot. Bonds2

About 5-(methylsulfanylmethyl)oxolane-2,3-dione

5-(methylsulfanylmethyl)oxolane-2,3-dione (PubChem CID 59067496) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)oxolane-2,3-dione.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)oxolane-2,3-dione
PubChem CID59067496
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name5-(methylsulfanylmethyl)oxolane-2,3-dione
SMILESCSCC1CC(=O)C(=O)O1
InChIInChI=1S/C6H8O3S/c1-10-3-4-2-5(7)6(8)9-4/h4H,2-3H2,1H3
InChIKeyAEEPVOJNBJFWTO-UHFFFAOYSA-N
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-(methylsulfanylmethyl)oxolane-2,3-dione 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-(methylsulfanylmethyl)oxolane-2,3-dione?
The IUPAC name of 5-(methylsulfanylmethyl)oxolane-2,3-dione (CID 59067496) is 5-(methylsulfanylmethyl)oxolane-2,3-dione.
What is the SMILES notation for 5-(methylsulfanylmethyl)oxolane-2,3-dione?
The canonical SMILES for 5-(methylsulfanylmethyl)oxolane-2,3-dione is CSCC1CC(=O)C(=O)O1.
What is the InChIKey of 5-(methylsulfanylmethyl)oxolane-2,3-dione?
The InChIKey is AEEPVOJNBJFWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-10-3-4-2-5(7)6(8)9-4/h4H,2-3H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)oxolane-2,3-dione?
5-(methylsulfanylmethyl)oxolane-2,3-dione has a molecular weight of 160.19 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)oxolane-2,3-dione is sourced from PubChem (CID 59067496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).