methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate

C12H18O5S — CID 54391374

IUPACmethyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
SMILESCCCC(C(=O)OC)C1SCC(C(=O)OC)C1=O
InChIInChI=1S/C12H18O5S/c1-4-5-7(11(14)16-2)10-9(13)8(6-18-10)12(15)17-3/h7-8,10H,4-6H2,1-3H3
InChIKeyVGWITDZIYLJFAO-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.05
Rot. Bonds5

About methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate

methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate (PubChem CID 54391374) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
PubChem CID54391374
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Namemethyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
SMILESCCCC(C(=O)OC)C1SCC(C(=O)OC)C1=O
InChIInChI=1S/C12H18O5S/c1-4-5-7(11(14)16-2)10-9(13)8(6-18-10)12(15)17-3/h7-8,10H,4-6H2,1-3H3
InChIKeyVGWITDZIYLJFAO-UHFFFAOYSA-N
XLogP1.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-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 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate (CID 54391374) is methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate is CCCC(C(=O)OC)C1SCC(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate?
The InChIKey is VGWITDZIYLJFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-4-5-7(11(14)16-2)10-9(13)8(6-18-10)12(15)17-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate?
methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 54391374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).