methyl 1,3-oxathiolane-5-carboxylate

C5H8O3S — CID 69230474

IUPACmethyl 1,3-oxathiolane-5-carboxylate
SMILESCOC(=O)C1CSCO1
InChIInChI=1S/C5H8O3S/c1-7-5(6)4-2-9-3-8-4/h4H,2-3H2,1H3
InChIKeyHFXFLFJAOWRAAP-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.25
Rot. Bonds1

About methyl 1,3-oxathiolane-5-carboxylate

methyl 1,3-oxathiolane-5-carboxylate (PubChem CID 69230474) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is methyl 1,3-oxathiolane-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-oxathiolane-5-carboxylate
PubChem CID69230474
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Namemethyl 1,3-oxathiolane-5-carboxylate
SMILESCOC(=O)C1CSCO1
InChIInChI=1S/C5H8O3S/c1-7-5(6)4-2-9-3-8-4/h4H,2-3H2,1H3
InChIKeyHFXFLFJAOWRAAP-UHFFFAOYSA-N
XLogP0.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,3-oxathiolane-5-carboxylate 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 methyl 1,3-oxathiolane-5-carboxylate?
The IUPAC name of methyl 1,3-oxathiolane-5-carboxylate (CID 69230474) is methyl 1,3-oxathiolane-5-carboxylate.
What is the SMILES notation for methyl 1,3-oxathiolane-5-carboxylate?
The canonical SMILES for methyl 1,3-oxathiolane-5-carboxylate is COC(=O)C1CSCO1.
What is the InChIKey of methyl 1,3-oxathiolane-5-carboxylate?
The InChIKey is HFXFLFJAOWRAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-7-5(6)4-2-9-3-8-4/h4H,2-3H2,1H3.
What are the key properties of methyl 1,3-oxathiolane-5-carboxylate?
methyl 1,3-oxathiolane-5-carboxylate has a molecular weight of 148.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-oxathiolane-5-carboxylate is sourced from PubChem (CID 69230474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).