bis(3-methylbutyl) thiolane-2,5-dicarboxylate

C16H28O4S — CID 54037380

IUPACbis(3-methylbutyl) thiolane-2,5-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)S1
InChIInChI=1S/C16H28O4S/c1-11(2)7-9-19-15(17)13-5-6-14(21-13)16(18)20-10-8-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyLJXOQYUITDSUQB-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.43
Rot. Bonds8

About bis(3-methylbutyl) thiolane-2,5-dicarboxylate

bis(3-methylbutyl) thiolane-2,5-dicarboxylate (PubChem CID 54037380) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is bis(3-methylbutyl) thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) thiolane-2,5-dicarboxylate
PubChem CID54037380
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Namebis(3-methylbutyl) thiolane-2,5-dicarboxylate
SMILESCC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)S1
InChIInChI=1S/C16H28O4S/c1-11(2)7-9-19-15(17)13-5-6-14(21-13)16(18)20-10-8-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyLJXOQYUITDSUQB-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) thiolane-2,5-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) thiolane-2,5-dicarboxylate (CID 54037380) is bis(3-methylbutyl) thiolane-2,5-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) thiolane-2,5-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) thiolane-2,5-dicarboxylate is CC(C)CCOC(=O)C1CCC(C(=O)OCCC(C)C)S1.
What is the InChIKey of bis(3-methylbutyl) thiolane-2,5-dicarboxylate?
The InChIKey is LJXOQYUITDSUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S/c1-11(2)7-9-19-15(17)13-5-6-14(21-13)16(18)20-10-8-12(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of bis(3-methylbutyl) thiolane-2,5-dicarboxylate?
bis(3-methylbutyl) thiolane-2,5-dicarboxylate has a molecular weight of 316.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) thiolane-2,5-dicarboxylate is sourced from PubChem (CID 54037380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).