2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane

C12H24O3S2 — CID 11767358

IUPAC2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane
SMILESCOCCOCOCCCCC1SCCCS1
InChIInChI=1S/C12H24O3S2/c1-13-7-8-15-11-14-6-3-2-5-12-16-9-4-10-17-12/h12H,2-11H2,1H3
InChIKeyMEZUYCFHBGVTRL-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.99
Rot. Bonds10

About 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane

2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane (PubChem CID 11767358) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane
PubChem CID11767358
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane
SMILESCOCCOCOCCCCC1SCCCS1
InChIInChI=1S/C12H24O3S2/c1-13-7-8-15-11-14-6-3-2-5-12-16-9-4-10-17-12/h12H,2-11H2,1H3
InChIKeyMEZUYCFHBGVTRL-UHFFFAOYSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(1-Ethoxyethoxy)propyl][1,3]dithiane
CID 600786
2-[1-(2-Methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane
CID 101152607
2-[4-(Methoxymethoxy)butyl]-1,3-dithiolane
CID 101179316
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
2-[4-(1,3-Dithian-2-yl)butyl]-1,3-dioxolane
CID 12169745
2,2-Diethoxythiane
CID 21161896
2,2,3,3-Tetraethoxythiane
CID 139822996
(4S)-4-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11322624
2-[3-(1,3-Dithian-2-yl)propyl]-1,3-dioxolane
CID 11831374
2-[3-(2-Methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 14701599
2-[3-Methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane
CID 15731243
2-[4-(Methoxymethoxy)butyl]-1,3-dithiane
CID 16115302

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane?
The IUPAC name of 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane (CID 11767358) is 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane?
The canonical SMILES for 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane is COCCOCOCCCCC1SCCCS1.
What is the InChIKey of 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane?
The InChIKey is MEZUYCFHBGVTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-13-7-8-15-11-14-6-3-2-5-12-16-9-4-10-17-12/h12H,2-11H2,1H3.
What are the key properties of 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane?
2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane has a molecular weight of 280.45 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxymethoxy)butyl]-1,3-dithiane is sourced from PubChem (CID 11767358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).