[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate

C15H24O4S — CID 59169658

IUPAC[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(C)C(C)OC(C)(C2CSC(=O)C2)C1C
InChIInChI=1S/C15H24O4S/c1-8-10(3)19-15(5,12-6-13(17)20-7-12)9(2)14(8)18-11(4)16/h8-10,12,14H,6-7H2,1-5H3
InChIKeyDTLGYPURUKCJGZ-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.65
Rot. Bonds2

About [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate

[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate (PubChem CID 59169658) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate
PubChem CID59169658
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(C)C(C)OC(C)(C2CSC(=O)C2)C1C
InChIInChI=1S/C15H24O4S/c1-8-10(3)19-15(5,12-6-13(17)20-7-12)9(2)14(8)18-11(4)16/h8-10,12,14H,6-7H2,1-5H3
InChIKeyDTLGYPURUKCJGZ-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate?
The IUPAC name of [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate (CID 59169658) is [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate.
What is the SMILES notation for [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate?
The canonical SMILES for [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate is CC(=O)OC1C(C)C(C)OC(C)(C2CSC(=O)C2)C1C.
What is the InChIKey of [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate?
The InChIKey is DTLGYPURUKCJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-8-10(3)19-15(5,12-6-13(17)20-7-12)9(2)14(8)18-11(4)16/h8-10,12,14H,6-7H2,1-5H3.
What are the key properties of [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate?
[2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate has a molecular weight of 300.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetramethyl-2-(5-oxothiolan-3-yl)oxan-4-yl] acetate is sourced from PubChem (CID 59169658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).