5-(methoxymethyl)-1,3-oxathiolane-2-thione

C5H8O2S2 — CID 20740570

IUPAC5-(methoxymethyl)-1,3-oxathiolane-2-thione
SMILESCOCC1CSC(=S)O1
InChIInChI=1S/C5H8O2S2/c1-6-2-4-3-9-5(8)7-4/h4H,2-3H2,1H3
InChIKeyQMDGXUJZRLSSDV-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.05
Rot. Bonds2

About 5-(methoxymethyl)-1,3-oxathiolane-2-thione

5-(methoxymethyl)-1,3-oxathiolane-2-thione (PubChem CID 20740570) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 5-(methoxymethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(methoxymethyl)-1,3-oxathiolane-2-thione
PubChem CID20740570
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Name5-(methoxymethyl)-1,3-oxathiolane-2-thione
SMILESCOCC1CSC(=S)O1
InChIInChI=1S/C5H8O2S2/c1-6-2-4-3-9-5(8)7-4/h4H,2-3H2,1H3
InChIKeyQMDGXUJZRLSSDV-UHFFFAOYSA-N
XLogP1.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(methoxymethyl)-1,3-oxathiolane-2-thione (CID 20740570) is 5-(methoxymethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(methoxymethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(methoxymethyl)-1,3-oxathiolane-2-thione is COCC1CSC(=S)O1.
What is the InChIKey of 5-(methoxymethyl)-1,3-oxathiolane-2-thione?
The InChIKey is QMDGXUJZRLSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c1-6-2-4-3-9-5(8)7-4/h4H,2-3H2,1H3.
What are the key properties of 5-(methoxymethyl)-1,3-oxathiolane-2-thione?
5-(methoxymethyl)-1,3-oxathiolane-2-thione has a molecular weight of 164.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 20740570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).