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

C16H32O4S2 — CID 14198002

IUPAC2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane
SMILESCCCCC(CC1(CC(OC)OC)SCCCS1)(OC)OC
InChIInChI=1S/C16H32O4S2/c1-6-7-9-15(19-4,20-5)13-16(12-14(17-2)18-3)21-10-8-11-22-16/h14H,6-13H2,1-5H3
InChIKeyUHIMCQBNEGPAGZ-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.13
Rot. Bonds11

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

2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane (PubChem CID 14198002) has the molecular formula C16H32O4S2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane
PubChem CID14198002
Molecular FormulaC16H32O4S2
Molecular Weight352.56 g/mol
Exact Mass352.17
IUPAC Name2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane
SMILESCCCCC(CC1(CC(OC)OC)SCCCS1)(OC)OC
InChIInChI=1S/C16H32O4S2/c1-6-7-9-15(19-4,20-5)13-16(12-14(17-2)18-3)21-10-8-11-22-16/h14H,6-13H2,1-5H3
InChIKeyUHIMCQBNEGPAGZ-UHFFFAOYSA-N
XLogP4.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.13
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-[10-(1,3-Dithian-2-yl)decoxy]oxane
CID 15685599
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
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-Butylsulfanyl-3-octadecoxypropoxy)oxane
CID 20432199
2-(1-Propan-2-ylsulfanyldecan-3-yloxy)oxane
CID 85696369
2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane
CID 10938767
2-[6-(2-Pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
CID 10962327

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane?
The IUPAC name of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane (CID 14198002) is 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane is CCCCC(CC1(CC(OC)OC)SCCCS1)(OC)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane?
The InChIKey is UHIMCQBNEGPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4S2/c1-6-7-9-15(19-4,20-5)13-16(12-14(17-2)18-3)21-10-8-11-22-16/h14H,6-13H2,1-5H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane?
2-(2,2-dimethoxyethyl)-2-(2,2-dimethoxyhexyl)-1,3-dithiane has a molecular weight of 352.56 g/mol, XLogP of 4.13, 11 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-dimethoxyhexyl)-1,3-dithiane is sourced from PubChem (CID 14198002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).