dibutyl thiolane-2,3-dicarboxylate

C14H24O4S — CID 19980700

IUPACdibutyl thiolane-2,3-dicarboxylate
SMILESCCCCOC(=O)C1CCSC1C(=O)OCCCC
InChIInChI=1S/C14H24O4S/c1-3-5-8-17-13(15)11-7-10-19-12(11)14(16)18-9-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyHCCIDNVRKCQXPY-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.79
Rot. Bonds8

About dibutyl thiolane-2,3-dicarboxylate

dibutyl thiolane-2,3-dicarboxylate (PubChem CID 19980700) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is dibutyl thiolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl thiolane-2,3-dicarboxylate
PubChem CID19980700
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namedibutyl thiolane-2,3-dicarboxylate
SMILESCCCCOC(=O)C1CCSC1C(=O)OCCCC
InChIInChI=1S/C14H24O4S/c1-3-5-8-17-13(15)11-7-10-19-12(11)14(16)18-9-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyHCCIDNVRKCQXPY-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-2,3-dicarboxylate?
The IUPAC name of dibutyl thiolane-2,3-dicarboxylate (CID 19980700) is dibutyl thiolane-2,3-dicarboxylate.
What is the SMILES notation for dibutyl thiolane-2,3-dicarboxylate?
The canonical SMILES for dibutyl thiolane-2,3-dicarboxylate is CCCCOC(=O)C1CCSC1C(=O)OCCCC.
What is the InChIKey of dibutyl thiolane-2,3-dicarboxylate?
The InChIKey is HCCIDNVRKCQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-3-5-8-17-13(15)11-7-10-19-12(11)14(16)18-9-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of dibutyl thiolane-2,3-dicarboxylate?
dibutyl thiolane-2,3-dicarboxylate has a molecular weight of 288.41 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl thiolane-2,3-dicarboxylate is sourced from PubChem (CID 19980700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).