dibutan-2-yl thiolane-2,5-dicarboxylate

C14H24O4S — CID 14993191

IUPACdibutan-2-yl thiolane-2,5-dicarboxylate
SMILESCCC(C)OC(=O)C1CCC(C(=O)OC(C)CC)S1
InChIInChI=1S/C14H24O4S/c1-5-9(3)17-13(15)11-7-8-12(19-11)14(16)18-10(4)6-2/h9-12H,5-8H2,1-4H3
InChIKeyFZWOCQMEJAELPN-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.93
Rot. Bonds6

About dibutan-2-yl thiolane-2,5-dicarboxylate

dibutan-2-yl thiolane-2,5-dicarboxylate (PubChem CID 14993191) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is dibutan-2-yl thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedibutan-2-yl thiolane-2,5-dicarboxylate
PubChem CID14993191
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namedibutan-2-yl thiolane-2,5-dicarboxylate
SMILESCCC(C)OC(=O)C1CCC(C(=O)OC(C)CC)S1
InChIInChI=1S/C14H24O4S/c1-5-9(3)17-13(15)11-7-8-12(19-11)14(16)18-10(4)6-2/h9-12H,5-8H2,1-4H3
InChIKeyFZWOCQMEJAELPN-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl thiolane-2,5-dicarboxylate?
The IUPAC name of dibutan-2-yl thiolane-2,5-dicarboxylate (CID 14993191) is dibutan-2-yl thiolane-2,5-dicarboxylate.
What is the SMILES notation for dibutan-2-yl thiolane-2,5-dicarboxylate?
The canonical SMILES for dibutan-2-yl thiolane-2,5-dicarboxylate is CCC(C)OC(=O)C1CCC(C(=O)OC(C)CC)S1.
What is the InChIKey of dibutan-2-yl thiolane-2,5-dicarboxylate?
The InChIKey is FZWOCQMEJAELPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-5-9(3)17-13(15)11-7-8-12(19-11)14(16)18-10(4)6-2/h9-12H,5-8H2,1-4H3.
What are the key properties of dibutan-2-yl thiolane-2,5-dicarboxylate?
dibutan-2-yl thiolane-2,5-dicarboxylate has a molecular weight of 288.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).