dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium

C14H27O4S+ — CID 58780009

IUPACdibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)OCCC(=O)OC
InChIInChI=1S/C14H27O4S/c1-4-6-10-19(11-7-5-2)12-14(16)18-9-8-13(15)17-3/h4-12H2,1-3H3/q+1
InChIKeyHMXHEVKPXJGICU-UHFFFAOYSA-N
MW291.43 g/mol
LogP2.31
Rot. Bonds11

About dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium

dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium (PubChem CID 58780009) has the molecular formula C14H27O4S+ and a molecular weight of 291.43 g/mol. Its IUPAC name is dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
PubChem CID58780009
Molecular FormulaC14H27O4S+
Molecular Weight291.43 g/mol
Exact Mass291.16
IUPAC Namedibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
SMILESCCCC[S+](CCCC)CC(=O)OCCC(=O)OC
InChIInChI=1S/C14H27O4S/c1-4-6-10-19(11-7-5-2)12-14(16)18-9-8-13(15)17-3/h4-12H2,1-3H3/q+1
InChIKeyHMXHEVKPXJGICU-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
CID 58780041
hydrazine;methyl pentanoate
CID 88709772
10-O-butyl 1-O-methyl decanedioate
CID 22057000
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
heptyl 3-methoxypropanoate
CID 101326094
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
CID 160585097
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium?
The IUPAC name of dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium (CID 58780009) is dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium.
What is the SMILES notation for dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium?
The canonical SMILES for dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium is CCCC[S+](CCCC)CC(=O)OCCC(=O)OC.
What is the InChIKey of dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium?
The InChIKey is HMXHEVKPXJGICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4S/c1-4-6-10-19(11-7-5-2)12-14(16)18-9-8-13(15)17-3/h4-12H2,1-3H3/q+1.
What are the key properties of dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium?
dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium has a molecular weight of 291.43 g/mol, XLogP of 2.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium is sourced from PubChem (CID 58780009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).