5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one

C8H10O6S3 — CID 154674590

IUPAC5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COSOCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O6S3/c9-7-13-5(3-15-7)1-11-17-12-2-6-4-16-8(10)14-6/h5-6H,1-4H2
InChIKeyFCAGJIOPAAXUDX-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.09
Rot. Bonds6

About 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one

5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one (PubChem CID 154674590) has the molecular formula C8H10O6S3 and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
PubChem CID154674590
Molecular FormulaC8H10O6S3
Molecular Weight298.36 g/mol
Exact Mass297.96
IUPAC Name5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(COSOCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O6S3/c9-7-13-5(3-15-7)1-11-17-12-2-6-4-16-8(10)14-6/h5-6H,1-4H2
InChIKeyFCAGJIOPAAXUDX-UHFFFAOYSA-N
XLogP2.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-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-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one (CID 154674590) is 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one is O=C1OC(COSOCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is FCAGJIOPAAXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S3/c9-7-13-5(3-15-7)1-11-17-12-2-6-4-16-8(10)14-6/h5-6H,1-4H2.
What are the key properties of 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one?
5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 298.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 154674590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).