2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane

C14H26O4S2 — CID 11638375

IUPAC2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCOC(CC1(CCC2(C)OCCO2)SCCCS1)OC
InChIInChI=1S/C14H26O4S2/c1-13(17-7-8-18-13)5-6-14(11-12(15-2)16-3)19-9-4-10-20-14/h12H,4-11H2,1-3H3
InChIKeyVFXRIZWGWDCKIC-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.11
Rot. Bonds7

About 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane

2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane (PubChem CID 11638375) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
PubChem CID11638375
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCOC(CC1(CCC2(C)OCCO2)SCCCS1)OC
InChIInChI=1S/C14H26O4S2/c1-13(17-7-8-18-13)5-6-14(11-12(15-2)16-3)19-9-4-10-20-14/h12H,4-11H2,1-3H3
InChIKeyVFXRIZWGWDCKIC-UHFFFAOYSA-N
XLogP3.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.11
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-[3-[2-[3-(1,3-Dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
CID 11210244
(4S)-4-[(1S,3S)-4-(1,3-dithian-2-yl)-1,3-dimethoxybutyl]-2,2-dimethyl-1,3-dioxolane
CID 21636748
2-[2-[2-[4-(1,3-Dioxolan-2-yl)butyl]-1,3-dithian-2-yl]ethyl]-1,3-dioxolane
CID 23254613
(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
CID 163562421
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121
(4R)-4-[3-[2-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-1,3-dithian-2-yl]propyl]-2,2-dimethyl-1,3-dioxolane
CID 11258224
(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
CID 11322999
(4R)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
CID 11436964
3-[2-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 11748802
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
2-[3-(1,3-Dithian-2-yl)propyl]-1,3-dioxolane
CID 11831374
2-[5-(1,3-Dithian-2-yl)pentyl]-1,3-dioxolane
CID 11832236

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane (CID 11638375) is 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane is COC(CC1(CCC2(C)OCCO2)SCCCS1)OC.
What is the InChIKey of 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane?
The InChIKey is VFXRIZWGWDCKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-13(17-7-8-18-13)5-6-14(11-12(15-2)16-3)19-9-4-10-20-14/h12H,4-11H2,1-3H3.
What are the key properties of 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane?
2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane has a molecular weight of 322.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 11638375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).