bis(2-methylpropyl) thiolane-2,5-dicarboxylate

C14H24O4S — CID 14993190

IUPACbis(2-methylpropyl) thiolane-2,5-dicarboxylate
SMILESCC(C)COC(=O)C1CCC(C(=O)OCC(C)C)S1
InChIInChI=1S/C14H24O4S/c1-9(2)7-17-13(15)11-5-6-12(19-11)14(16)18-8-10(3)4/h9-12H,5-8H2,1-4H3
InChIKeyJQSQDTVQXULJSX-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.65
Rot. Bonds6

About bis(2-methylpropyl) thiolane-2,5-dicarboxylate

bis(2-methylpropyl) thiolane-2,5-dicarboxylate (PubChem CID 14993190) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is bis(2-methylpropyl) thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) thiolane-2,5-dicarboxylate
PubChem CID14993190
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namebis(2-methylpropyl) thiolane-2,5-dicarboxylate
SMILESCC(C)COC(=O)C1CCC(C(=O)OCC(C)C)S1
InChIInChI=1S/C14H24O4S/c1-9(2)7-17-13(15)11-5-6-12(19-11)14(16)18-8-10(3)4/h9-12H,5-8H2,1-4H3
InChIKeyJQSQDTVQXULJSX-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) thiolane-2,5-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) thiolane-2,5-dicarboxylate (CID 14993190) is bis(2-methylpropyl) thiolane-2,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) thiolane-2,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) thiolane-2,5-dicarboxylate is CC(C)COC(=O)C1CCC(C(=O)OCC(C)C)S1.
What is the InChIKey of bis(2-methylpropyl) thiolane-2,5-dicarboxylate?
The InChIKey is JQSQDTVQXULJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-9(2)7-17-13(15)11-5-6-12(19-11)14(16)18-8-10(3)4/h9-12H,5-8H2,1-4H3.
What are the key properties of bis(2-methylpropyl) thiolane-2,5-dicarboxylate?
bis(2-methylpropyl) thiolane-2,5-dicarboxylate has a molecular weight of 288.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).