methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate

C12H18O5S — CID 54193725

IUPACmethyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)CCCCC1SCC(C(=O)OC)C1=O
InChIInChI=1S/C12H18O5S/c1-16-10(13)6-4-3-5-9-11(14)8(7-18-9)12(15)17-2/h8-9H,3-7H2,1-2H3
InChIKeyPKHKRKNJXFDRFL-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.19
Rot. Bonds6

About methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate

methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate (PubChem CID 54193725) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
PubChem CID54193725
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Namemethyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)CCCCC1SCC(C(=O)OC)C1=O
InChIInChI=1S/C12H18O5S/c1-16-10(13)6-4-3-5-9-11(14)8(7-18-9)12(15)17-2/h8-9H,3-7H2,1-2H3
InChIKeyPKHKRKNJXFDRFL-UHFFFAOYSA-N
XLogP1.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate
CID 135032604
Dujbcnnyaxtafd-uhfffaoysa-
CID 44631685
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Methyl 5-(4-methylpentan-2-yl)-4-oxothiolane-3-carboxylate
CID 11368549
5-(2-Methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
CID 11737017
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Propyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434824
Diethyl 4,5-diheptylthiolane-2,2-dicarboxylate
CID 18988212
Methyl 5-ethyl-4-oxothiolane-3-carboxylate
CID 19688656
Methyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 20472461

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate (CID 54193725) is methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate is COC(=O)CCCCC1SCC(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate?
The InChIKey is PKHKRKNJXFDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-16-10(13)6-4-3-5-9-11(14)8(7-18-9)12(15)17-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate?
methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 54193725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).