2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane

C14H28O2S2 — CID 24977480

IUPAC2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane
SMILESCCCCC1(CC(OCC)OCC)SCCCS1
InChIInChI=1S/C14H28O2S2/c1-4-7-9-14(17-10-8-11-18-14)12-13(15-5-2)16-6-3/h13H,4-12H2,1-3H3
InChIKeyPVVCCAIXJFQOCZ-UHFFFAOYSA-N
MW292.51 g/mol
LogP4.53
Rot. Bonds9

About 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane

2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane (PubChem CID 24977480) has the molecular formula C14H28O2S2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane
PubChem CID24977480
Molecular FormulaC14H28O2S2
Molecular Weight292.51 g/mol
Exact Mass292.15
IUPAC Name2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane
SMILESCCCCC1(CC(OCC)OCC)SCCCS1
InChIInChI=1S/C14H28O2S2/c1-4-7-9-14(17-10-8-11-18-14)12-13(15-5-2)16-6-3/h13H,4-12H2,1-3H3
InChIKeyPVVCCAIXJFQOCZ-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(1,3-Dithian-2-yl)butyl]-1,3-dioxane
CID 14247642
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
CID 134937331
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
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-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11638375
2-(2,2-Dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
CID 14198001
1,16-Dioxa-5,12-dithiaspiro[5.10]hexadecane
CID 17781164

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane?
The IUPAC name of 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane (CID 24977480) is 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane is CCCCC1(CC(OCC)OCC)SCCCS1.
What is the InChIKey of 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane?
The InChIKey is PVVCCAIXJFQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S2/c1-4-7-9-14(17-10-8-11-18-14)12-13(15-5-2)16-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane?
2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane has a molecular weight of 292.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,2-diethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 24977480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).