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

C14H28O4S2 — CID 14198001

IUPAC2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCCC(CC1(CC(OC)OC)SCCCS1)(OC)OC
InChIInChI=1S/C14H28O4S2/c1-6-13(17-4,18-5)11-14(10-12(15-2)16-3)19-8-7-9-20-14/h12H,6-11H2,1-5H3
InChIKeyRSXUVBIVJLVIRG-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.35
Rot. Bonds9

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

2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane (PubChem CID 14198001) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
PubChem CID14198001
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCCC(CC1(CC(OC)OC)SCCCS1)(OC)OC
InChIInChI=1S/C14H28O4S2/c1-6-13(17-4,18-5)11-14(10-12(15-2)16-3)19-8-7-9-20-14/h12H,6-11H2,1-5H3
InChIKeyRSXUVBIVJLVIRG-UHFFFAOYSA-N
XLogP3.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.35
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-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The IUPAC name of 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane (CID 14198001) is 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane is CCC(CC1(CC(OC)OC)SCCCS1)(OC)OC.
What is the InChIKey of 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
The InChIKey is RSXUVBIVJLVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-6-13(17-4,18-5)11-14(10-12(15-2)16-3)19-8-7-9-20-14/h12H,6-11H2,1-5H3.
What are the key properties of 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane?
2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane has a molecular weight of 324.51 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 14198001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).