2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane

C18H36O2S2 — CID 10521721

IUPAC2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
SMILESCCCCC1(CCCCCCCCOCOC)SCCCS1
InChIInChI=1S/C18H36O2S2/c1-3-4-12-18(21-15-11-16-22-18)13-9-7-5-6-8-10-14-20-17-19-2/h3-17H2,1-2H3
InChIKeyNRJRETKKXUTONV-UHFFFAOYSA-N
MW348.62 g/mol
LogP6.09
Rot. Bonds14

About 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane

2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane (PubChem CID 10521721) has the molecular formula C18H36O2S2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane.

Molecular Properties

Compound Name2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
PubChem CID10521721
Molecular FormulaC18H36O2S2
Molecular Weight348.62 g/mol
Exact Mass348.22
IUPAC Name2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
SMILESCCCCC1(CCCCCCCCOCOC)SCCCS1
InChIInChI=1S/C18H36O2S2/c1-3-4-12-18(21-15-11-16-22-18)13-9-7-5-6-8-10-14-20-17-19-2/h3-17H2,1-2H3
InChIKeyNRJRETKKXUTONV-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
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-dimethoxyhexyl)-1,3-dithiane
CID 14198002
2-(2-Butylsulfanyl-3-octadecoxypropoxy)oxane
CID 20432199
1,1,1-Triethoxy-8-octylsulfanyltridecane
CID 151590425
1,1-Diethoxy-1-propylsulfanyldecane
CID 151705455
2-[6-(2-Pentadecyl-1,3-dithian-2-yl)hexoxy]oxane
CID 10962327
2-[(2R,8R)-2,8-dimethoxyundecyl]-1,3-dithiane
CID 14862655
2-[2-(2-Methoxypropan-2-yloxy)octyl]-1,3-dithiane
CID 15731241

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane?
The IUPAC name of 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane (CID 10521721) is 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane.
What is the SMILES notation for 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane?
The canonical SMILES for 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane is CCCCC1(CCCCCCCCOCOC)SCCCS1.
What is the InChIKey of 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane?
The InChIKey is NRJRETKKXUTONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S2/c1-3-4-12-18(21-15-11-16-22-18)13-9-7-5-6-8-10-14-20-17-19-2/h3-17H2,1-2H3.
What are the key properties of 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane?
2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane has a molecular weight of 348.62 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane is sourced from PubChem (CID 10521721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).