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

C13H26O4S2 — CID 14198000

IUPAC2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane
SMILESCOC(CC1(CC(C)(OC)OC)SCCCS1)OC
InChIInChI=1S/C13H26O4S2/c1-12(16-4,17-5)10-13(9-11(14-2)15-3)18-7-6-8-19-13/h11H,6-10H2,1-5H3
InChIKeyZWLJJJZJKDKDCR-UHFFFAOYSA-N
MW310.48 g/mol
LogP2.96
Rot. Bonds8

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

2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane (PubChem CID 14198000) has the molecular formula C13H26O4S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane
PubChem CID14198000
Molecular FormulaC13H26O4S2
Molecular Weight310.48 g/mol
Exact Mass310.13
IUPAC Name2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane
SMILESCOC(CC1(CC(C)(OC)OC)SCCCS1)OC
InChIInChI=1S/C13H26O4S2/c1-12(16-4,17-5)10-13(9-11(14-2)15-3)18-7-6-8-19-13/h11H,6-10H2,1-5H3
InChIKeyZWLJJJZJKDKDCR-UHFFFAOYSA-N
XLogP2.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-(2,2-dimethoxypropyl)-1,3-dithiane?
The IUPAC name of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane (CID 14198000) is 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane is COC(CC1(CC(C)(OC)OC)SCCCS1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane?
The InChIKey is ZWLJJJZJKDKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S2/c1-12(16-4,17-5)10-13(9-11(14-2)15-3)18-7-6-8-19-13/h11H,6-10H2,1-5H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane?
2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane has a molecular weight of 310.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane is sourced from PubChem (CID 14198000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).