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

C13H24O2S4 — CID 14197979

IUPAC2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane
SMILESCOC(CC1(CC2SCCCS2)SCCCS1)OC
InChIInChI=1S/C13H24O2S4/c1-14-11(15-2)9-13(18-7-4-8-19-13)10-12-16-5-3-6-17-12/h11-12H,3-10H2,1-2H3
InChIKeyCIBWTRLYNQIRQA-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.15
Rot. Bonds6

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

2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane (PubChem CID 14197979) has the molecular formula C13H24O2S4 and a molecular weight of 340.60 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane
PubChem CID14197979
Molecular FormulaC13H24O2S4
Molecular Weight340.60 g/mol
Exact Mass340.07
IUPAC Name2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane
SMILESCOC(CC1(CC2SCCCS2)SCCCS1)OC
InChIInChI=1S/C13H24O2S4/c1-14-11(15-2)9-13(18-7-4-8-19-13)10-12-16-5-3-6-17-12/h11-12H,3-10H2,1-2H3
InChIKeyCIBWTRLYNQIRQA-UHFFFAOYSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.15
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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Related Compounds

2,2-bis(2,2-diethoxyethyl)-1,3-dithiane
CID 14197977
[2-(1,3-dithian-2-yl)-1-methoxyethoxy]-tri(propan-2-yl)silane
CID 11002625
2-(1,3-dithian-2-yl)ethyl-trimethoxysilane
CID 12070525
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
2-(2-methylsulfanylpropyl)-1,3-dithiane
CID 91806567
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 162420462
(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886
trimethyl-[(2R)-1-[2-[[(2R)-oxiran-2-yl]methyl]-1,3-dithian-2-yl]pentadecan-2-yl]oxysilane
CID 25224254
2-(2-methylbutyl)-1,3-dithiane
CID 19349487
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol
CID 135068812
2-(chloromethyl)-1,3-dithiane;methane
CID 158007481

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane?
The IUPAC name of 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane (CID 14197979) is 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane is COC(CC1(CC2SCCCS2)SCCCS1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane?
The InChIKey is CIBWTRLYNQIRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S4/c1-14-11(15-2)9-13(18-7-4-8-19-13)10-12-16-5-3-6-17-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane?
2-(2,2-dimethoxyethyl)-2-(1,3-dithian-2-ylmethyl)-1,3-dithiane has a molecular weight of 340.60 g/mol, XLogP of 4.15, 6 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-(1,3-dithian-2-ylmethyl)-1,3-dithiane is sourced from PubChem (CID 14197979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).