2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane

C16H32O2S2 — CID 10892575

IUPAC2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
SMILESCCCCC1(CCCCCCOCOC)SCCCS1
InChIInChI=1S/C16H32O2S2/c1-3-4-10-16(19-13-9-14-20-16)11-7-5-6-8-12-18-15-17-2/h3-15H2,1-2H3
InChIKeyANJYNAPXFGRRSW-UHFFFAOYSA-N
MW320.56 g/mol
LogP5.31
Rot. Bonds12

About 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane

2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane (PubChem CID 10892575) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
PubChem CID10892575
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Name2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
SMILESCCCCC1(CCCCCCOCOC)SCCCS1
InChIInChI=1S/C16H32O2S2/c1-3-4-10-16(19-13-9-14-20-16)11-7-5-6-8-12-18-15-17-2/h3-15H2,1-2H3
InChIKeyANJYNAPXFGRRSW-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.31
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'}

Analyze 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
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-[6-(methoxymethoxy)hexyl]-1,3-dithiane?
The IUPAC name of 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane (CID 10892575) is 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane.
What is the SMILES notation for 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane?
The canonical SMILES for 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane is CCCCC1(CCCCCCOCOC)SCCCS1.
What is the InChIKey of 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane?
The InChIKey is ANJYNAPXFGRRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S2/c1-3-4-10-16(19-13-9-14-20-16)11-7-5-6-8-12-18-15-17-2/h3-15H2,1-2H3.
What are the key properties of 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane?
2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane has a molecular weight of 320.56 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane is sourced from PubChem (CID 10892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).