methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate

C8H12O4S — CID 70197467

IUPACmethyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-5(3-6(9)11-2)8-12-7(10)4-13-8/h5,8H,3-4H2,1-2H3
InChIKeyKVHMVSZCDQVQRX-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.80
Rot. Bonds3

About methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate

methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate (PubChem CID 70197467) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate
PubChem CID70197467
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-5(3-6(9)11-2)8-12-7(10)4-13-8/h5,8H,3-4H2,1-2H3
InChIKeyKVHMVSZCDQVQRX-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 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 ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate 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 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate?
The IUPAC name of methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate (CID 70197467) is methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate.
What is the SMILES notation for methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate?
The canonical SMILES for methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate is COC(=O)CC(C)C1OC(=O)CS1.
What is the InChIKey of methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate?
The InChIKey is KVHMVSZCDQVQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-5(3-6(9)11-2)8-12-7(10)4-13-8/h5,8H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate?
methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate has a molecular weight of 204.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxo-1,3-oxathiolan-2-yl)butanoate is sourced from PubChem (CID 70197467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).