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

C12H24O2S2 — CID 576633

IUPAC2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane
SMILESCCOC(C)OCCCCC1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-3-13-11(2)14-8-5-4-7-12-15-9-6-10-16-12/h11-12H,3-10H2,1-2H3
InChIKeyBOHKBUQLBWTJBM-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.75
Rot. Bonds8

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

2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane (PubChem CID 576633) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane
PubChem CID576633
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane
SMILESCCOC(C)OCCCCC1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-3-13-11(2)14-8-5-4-7-12-15-9-6-10-16-12/h11-12H,3-10H2,1-2H3
InChIKeyBOHKBUQLBWTJBM-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.75
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-(2,2-Dimethoxyethyl)-1,3-dithiane
CID 13167015
2-[3-(1-Ethoxyethoxy)propyl][1,3]dithiane
CID 600786
2-[3-(1,3-Dithian-2-yl)propoxy]oxane
CID 11108152
2,2-Bis(2,2-dimethoxyethyl)-1,3-dithiane
CID 14197976
2-(2,2-Diethoxyethyl)-1,3-dithiane
CID 13192745
1,3-Dithiane, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-
CID 10869564
2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
CID 13952911
CID 13952911
2-[4-(1,3-Dithian-2-yl)butyl]-1,3-dioxane
CID 14247642
2-[4-(Methoxymethoxy)butyl]-1,3-dithiolane
CID 101179316
(3S)-3-(diethoxymethyl)thiane
CID 134888453
CID 134895223
CID 134895223

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane?
The IUPAC name of 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane (CID 576633) is 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane?
The canonical SMILES for 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane is CCOC(C)OCCCCC1SCCCS1.
What is the InChIKey of 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane?
The InChIKey is BOHKBUQLBWTJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-3-13-11(2)14-8-5-4-7-12-15-9-6-10-16-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane?
2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane has a molecular weight of 264.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxyethoxy)butyl]-1,3-dithiane is sourced from PubChem (CID 576633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).