3,4-diethoxythiolane

C8H16O2S — CID 19899986

IUPAC3,4-diethoxythiolane
SMILESCCOC1CSCC1OCC
InChIInChI=1S/C8H16O2S/c1-3-9-7-5-11-6-8(7)10-4-2/h7-8H,3-6H2,1-2H3
InChIKeyQWJYMYCDIBVMBB-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.54
Rot. Bonds4

About 3,4-diethoxythiolane

3,4-diethoxythiolane (PubChem CID 19899986) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3,4-diethoxythiolane.

Molecular Properties

Compound Name3,4-diethoxythiolane
PubChem CID19899986
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3,4-diethoxythiolane
SMILESCCOC1CSCC1OCC
InChIInChI=1S/C8H16O2S/c1-3-9-7-5-11-6-8(7)10-4-2/h7-8H,3-6H2,1-2H3
InChIKeyQWJYMYCDIBVMBB-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxythiolane?
The IUPAC name of 3,4-diethoxythiolane (CID 19899986) is 3,4-diethoxythiolane.
What is the SMILES notation for 3,4-diethoxythiolane?
The canonical SMILES for 3,4-diethoxythiolane is CCOC1CSCC1OCC.
What is the InChIKey of 3,4-diethoxythiolane?
The InChIKey is QWJYMYCDIBVMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-9-7-5-11-6-8(7)10-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,4-diethoxythiolane?
3,4-diethoxythiolane has a molecular weight of 176.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxythiolane is sourced from PubChem (CID 19899986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).