dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium

C17H33O4S+ — CID 58780041

IUPACdibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C17H33O4S/c1-6-8-12-22(13-9-7-2)14-15(18)20-10-11-21-16(19)17(3,4)5/h6-14H2,1-5H3/q+1
InChIKeyUZBQCINPRDQUDV-UHFFFAOYSA-N
MW333.51 g/mol
LogP3.34
Rot. Bonds11

About dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium

dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium (PubChem CID 58780041) has the molecular formula C17H33O4S+ and a molecular weight of 333.51 g/mol. Its IUPAC name is dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
PubChem CID58780041
Molecular FormulaC17H33O4S+
Molecular Weight333.51 g/mol
Exact Mass333.21
IUPAC Namedibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C17H33O4S/c1-6-8-12-22(13-9-7-2)14-15(18)20-10-11-21-16(19)17(3,4)5/h6-14H2,1-5H3/q+1
InChIKeyUZBQCINPRDQUDV-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
CID 58780009
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
CID 58860255
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The IUPAC name of dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium (CID 58780041) is dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium.
What is the SMILES notation for dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The canonical SMILES for dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium is CCCC[S+](CCCC)CC(=O)OCCOC(=O)C(C)(C)C.
What is the InChIKey of dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium?
The InChIKey is UZBQCINPRDQUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O4S/c1-6-8-12-22(13-9-7-2)14-15(18)20-10-11-21-16(19)17(3,4)5/h6-14H2,1-5H3/q+1.
What are the key properties of dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium?
dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium has a molecular weight of 333.51 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium is sourced from PubChem (CID 58780041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).