3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate

C12H20O4S — CID 19096322

IUPAC3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate
SMILESCCOC(=O)C1CSCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4S/c1-5-15-10(13)8-6-17-7-9(8)11(14)16-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyBXUNSDLNSXKUQR-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.87
Rot. Bonds3

About 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate (PubChem CID 19096322) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate
PubChem CID19096322
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate
SMILESCCOC(=O)C1CSCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4S/c1-5-15-10(13)8-6-17-7-9(8)11(14)16-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyBXUNSDLNSXKUQR-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate (CID 19096322) is 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate is CCOC(=O)C1CSCC1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate?
The InChIKey is BXUNSDLNSXKUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-5-15-10(13)8-6-17-7-9(8)11(14)16-12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate has a molecular weight of 260.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl thiolane-3,4-dicarboxylate is sourced from PubChem (CID 19096322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).