dibutyl thiolane-2,5-dicarboxylate

C14H24O4S — CID 14993189

IUPACdibutyl thiolane-2,5-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCC)S1
InChIInChI=1S/C14H24O4S/c1-3-5-9-17-13(15)11-7-8-12(19-11)14(16)18-10-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyLHLAKFBPFFJRPV-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.94
Rot. Bonds8

About dibutyl thiolane-2,5-dicarboxylate

dibutyl thiolane-2,5-dicarboxylate (PubChem CID 14993189) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is dibutyl thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl thiolane-2,5-dicarboxylate
PubChem CID14993189
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namedibutyl thiolane-2,5-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OCCCC)S1
InChIInChI=1S/C14H24O4S/c1-3-5-9-17-13(15)11-7-8-12(19-11)14(16)18-10-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyLHLAKFBPFFJRPV-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl thiolane-2,5-dicarboxylate?
The IUPAC name of dibutyl thiolane-2,5-dicarboxylate (CID 14993189) is dibutyl thiolane-2,5-dicarboxylate.
What is the SMILES notation for dibutyl thiolane-2,5-dicarboxylate?
The canonical SMILES for dibutyl thiolane-2,5-dicarboxylate is CCCCOC(=O)C1CCC(C(=O)OCCCC)S1.
What is the InChIKey of dibutyl thiolane-2,5-dicarboxylate?
The InChIKey is LHLAKFBPFFJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-3-5-9-17-13(15)11-7-8-12(19-11)14(16)18-10-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of dibutyl thiolane-2,5-dicarboxylate?
dibutyl thiolane-2,5-dicarboxylate has a molecular weight of 288.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).