2,2-diethoxythiolane

C8H16O2S — CID 21161897

IUPAC2,2-diethoxythiolane
SMILESCCOC1(OCC)CCCS1
InChIInChI=1S/C8H16O2S/c1-3-9-8(10-4-2)6-5-7-11-8/h3-7H2,1-2H3
InChIKeyYQUASXLHODEBRC-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.24
Rot. Bonds4

About 2,2-diethoxythiolane

2,2-diethoxythiolane (PubChem CID 21161897) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,2-diethoxythiolane.

Molecular Properties

Compound Name2,2-diethoxythiolane
PubChem CID21161897
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2,2-diethoxythiolane
SMILESCCOC1(OCC)CCCS1
InChIInChI=1S/C8H16O2S/c1-3-9-8(10-4-2)6-5-7-11-8/h3-7H2,1-2H3
InChIKeyYQUASXLHODEBRC-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxythiolane?
The IUPAC name of 2,2-diethoxythiolane (CID 21161897) is 2,2-diethoxythiolane.
What is the SMILES notation for 2,2-diethoxythiolane?
The canonical SMILES for 2,2-diethoxythiolane is CCOC1(OCC)CCCS1.
What is the InChIKey of 2,2-diethoxythiolane?
The InChIKey is YQUASXLHODEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-9-8(10-4-2)6-5-7-11-8/h3-7H2,1-2H3.
What are the key properties of 2,2-diethoxythiolane?
2,2-diethoxythiolane has a molecular weight of 176.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxythiolane is sourced from PubChem (CID 21161897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).