2-ethoxy-1,3-dithiane

C6H12OS2 — CID 12726733

IUPAC2-ethoxy-1,3-dithiane
SMILESCCOC1SCCCS1
InChIInChI=1S/C6H12OS2/c1-2-7-6-8-4-3-5-9-6/h6H,2-5H2,1H3
InChIKeyZQRLCNQSBDYFJV-UHFFFAOYSA-N
MW164.29 g/mol
LogP2.18
Rot. Bonds2

About 2-ethoxy-1,3-dithiane

2-ethoxy-1,3-dithiane (PubChem CID 12726733) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-ethoxy-1,3-dithiane.

Molecular Properties

Compound Name2-ethoxy-1,3-dithiane
PubChem CID12726733
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name2-ethoxy-1,3-dithiane
SMILESCCOC1SCCCS1
InChIInChI=1S/C6H12OS2/c1-2-7-6-8-4-3-5-9-6/h6H,2-5H2,1H3
InChIKeyZQRLCNQSBDYFJV-UHFFFAOYSA-N
XLogP2.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,3-dithiane?
The IUPAC name of 2-ethoxy-1,3-dithiane (CID 12726733) is 2-ethoxy-1,3-dithiane.
What is the SMILES notation for 2-ethoxy-1,3-dithiane?
The canonical SMILES for 2-ethoxy-1,3-dithiane is CCOC1SCCCS1.
What is the InChIKey of 2-ethoxy-1,3-dithiane?
The InChIKey is ZQRLCNQSBDYFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-2-7-6-8-4-3-5-9-6/h6H,2-5H2,1H3.
What are the key properties of 2-ethoxy-1,3-dithiane?
2-ethoxy-1,3-dithiane has a molecular weight of 164.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,3-dithiane is sourced from PubChem (CID 12726733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).