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

C12H24O4S2 — CID 14197976

IUPAC2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1(CC(OC)OC)SCCCS1)OC
InChIInChI=1S/C12H24O4S2/c1-13-10(14-2)8-12(9-11(15-3)16-4)17-6-5-7-18-12/h10-11H,5-9H2,1-4H3
InChIKeyPUFHUJKMGGWTMG-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.57
Rot. Bonds8

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

2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane (PubChem CID 14197976) has the molecular formula C12H24O4S2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane
PubChem CID14197976
Molecular FormulaC12H24O4S2
Molecular Weight296.45 g/mol
Exact Mass296.11
IUPAC Name2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane
SMILESCOC(CC1(CC(OC)OC)SCCCS1)OC
InChIInChI=1S/C12H24O4S2/c1-13-10(14-2)8-12(9-11(15-3)16-4)17-6-5-7-18-12/h10-11H,5-9H2,1-4H3
InChIKeyPUFHUJKMGGWTMG-UHFFFAOYSA-N
XLogP2.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.57
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-(2,2-Dimethoxyethyl)-1,3-dithiane
CID 13167015
2-[3-(1,3-Dithian-2-yl)propoxy]oxane
CID 11108152
1,3-Dithiane, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-
CID 10869564
2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
2-(2,2-Dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane
CID 14198000
2-(2,2-Dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
CID 14198001
2,2-Bis(2-methoxyethyl)-1,3-dithiane
CID 44722564
2-[5,5,5-Tris(methylsulfanyl)pentoxy]oxane
CID 54042133
2-(2-Propan-2-ylsulfanylethoxy)oxane
CID 59460174
2-[1-(Oxan-2-yloxy)-3-(3-propylsulfanylpropylsulfanyl)propoxy]oxane
CID 67551576
2-[2-(3-Ethylsulfanylpropylsulfanyl)-1-(oxan-2-yloxy)ethoxy]oxane
CID 69869052

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane?
The IUPAC name of 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane (CID 14197976) is 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane is COC(CC1(CC(OC)OC)SCCCS1)OC.
What is the InChIKey of 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane?
The InChIKey is PUFHUJKMGGWTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S2/c1-13-10(14-2)8-12(9-11(15-3)16-4)17-6-5-7-18-12/h10-11H,5-9H2,1-4H3.
What are the key properties of 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane?
2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane has a molecular weight of 296.45 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2-dimethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 14197976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).