2-(2,2-dimethoxyethyl)-1,3-dithiane

C8H16O2S2 — CID 13167015

IUPAC2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1SCCCS1)OC
InChIInChI=1S/C8H16O2S2/c1-9-7(10-2)6-8-11-4-3-5-12-8/h7-8H,3-6H2,1-2H3
InChIKeyDMCSXYLJSVMMAS-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.19
Rot. Bonds4

About 2-(2,2-dimethoxyethyl)-1,3-dithiane

2-(2,2-dimethoxyethyl)-1,3-dithiane (PubChem CID 13167015) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-1,3-dithiane
PubChem CID13167015
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1SCCCS1)OC
InChIInChI=1S/C8H16O2S2/c1-9-7(10-2)6-8-11-4-3-5-12-8/h7-8H,3-6H2,1-2H3
InChIKeyDMCSXYLJSVMMAS-UHFFFAOYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2-dimethoxyethyl)-1,3-dithiane?
The IUPAC name of 2-(2,2-dimethoxyethyl)-1,3-dithiane (CID 13167015) is 2-(2,2-dimethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-1,3-dithiane is COC(CC1SCCCS1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-1,3-dithiane?
The InChIKey is DMCSXYLJSVMMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-9-7(10-2)6-8-11-4-3-5-12-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-1,3-dithiane?
2-(2,2-dimethoxyethyl)-1,3-dithiane has a molecular weight of 208.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 13167015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).