diethyl thiolane-2,5-dicarboxylate

C10H16O4S — CID 14993186

IUPACdiethyl thiolane-2,5-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)S1
InChIInChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyCTAFSRRKAWJZRQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.38
Rot. Bonds4

About diethyl thiolane-2,5-dicarboxylate

diethyl thiolane-2,5-dicarboxylate (PubChem CID 14993186) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is diethyl thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl thiolane-2,5-dicarboxylate
PubChem CID14993186
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namediethyl thiolane-2,5-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)S1
InChIInChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyCTAFSRRKAWJZRQ-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl thiolane-2,5-dicarboxylate?
The IUPAC name of diethyl thiolane-2,5-dicarboxylate (CID 14993186) is diethyl thiolane-2,5-dicarboxylate.
What is the SMILES notation for diethyl thiolane-2,5-dicarboxylate?
The canonical SMILES for diethyl thiolane-2,5-dicarboxylate is CCOC(=O)C1CCC(C(=O)OCC)S1.
What is the InChIKey of diethyl thiolane-2,5-dicarboxylate?
The InChIKey is CTAFSRRKAWJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl thiolane-2,5-dicarboxylate?
diethyl thiolane-2,5-dicarboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).