methyl 4-chloro-3-oxothiolane-2-carboxylate

C6H7ClO3S — CID 18434771

IUPACmethyl 4-chloro-3-oxothiolane-2-carboxylate
SMILESCOC(=O)C1SCC(Cl)C1=O
InChIInChI=1S/C6H7ClO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h3,5H,2H2,1H3
InChIKeyLWHPFAQDKVIARG-UHFFFAOYSA-N
MW194.64 g/mol
LogP0.45
Rot. Bonds1

About methyl 4-chloro-3-oxothiolane-2-carboxylate

methyl 4-chloro-3-oxothiolane-2-carboxylate (PubChem CID 18434771) has the molecular formula C6H7ClO3S and a molecular weight of 194.64 g/mol. Its IUPAC name is methyl 4-chloro-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-oxothiolane-2-carboxylate
PubChem CID18434771
Molecular FormulaC6H7ClO3S
Molecular Weight194.64 g/mol
Exact Mass193.98
IUPAC Namemethyl 4-chloro-3-oxothiolane-2-carboxylate
SMILESCOC(=O)C1SCC(Cl)C1=O
InChIInChI=1S/C6H7ClO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h3,5H,2H2,1H3
InChIKeyLWHPFAQDKVIARG-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.64
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-oxothiolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 21262188
methyl 3-imino-4-methylthiolane-2-carboxylate
CID 57177396
methyl 2-oxo-1,4-oxathiane-3-carboxylate
CID 67507533
methyl 3-methyl-2,5-dihydrothiophene-2-carboxylate
CID 13152938
methyl (4S)-4-methylthiolane-2-carboxylate
CID 122533680
methyl 4-aminothiolane-2-carboxylate
CID 82415389
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
dimethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 13425807
methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
CID 139700390
(2R,4S)-2-acetyl-4-methylthiolan-3-one
CID 98056298
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-oxothiolane-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-oxothiolane-2-carboxylate (CID 18434771) is methyl 4-chloro-3-oxothiolane-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-oxothiolane-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-oxothiolane-2-carboxylate is COC(=O)C1SCC(Cl)C1=O.
What is the InChIKey of methyl 4-chloro-3-oxothiolane-2-carboxylate?
The InChIKey is LWHPFAQDKVIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h3,5H,2H2,1H3.
What are the key properties of methyl 4-chloro-3-oxothiolane-2-carboxylate?
methyl 4-chloro-3-oxothiolane-2-carboxylate has a molecular weight of 194.64 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 18434771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).