diethyl(2-oxopentyl)sulfanium

C9H19OS+ — CID 18547495

IUPACdiethyl(2-oxopentyl)sulfanium
SMILESCCCC(=O)C[S+](CC)CC
InChIInChI=1S/C9H19OS/c1-4-7-9(10)8-11(5-2)6-3/h4-8H2,1-3H3/q+1
InChIKeyVVAGZDGMBHQROO-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.01
Rot. Bonds6

About diethyl(2-oxopentyl)sulfanium

diethyl(2-oxopentyl)sulfanium (PubChem CID 18547495) has the molecular formula C9H19OS+ and a molecular weight of 175.32 g/mol. Its IUPAC name is diethyl(2-oxopentyl)sulfanium.

Molecular Properties

Compound Namediethyl(2-oxopentyl)sulfanium
PubChem CID18547495
Molecular FormulaC9H19OS+
Molecular Weight175.32 g/mol
Exact Mass175.12
IUPAC Namediethyl(2-oxopentyl)sulfanium
SMILESCCCC(=O)C[S+](CC)CC
InChIInChI=1S/C9H19OS/c1-4-7-9(10)8-11(5-2)6-3/h4-8H2,1-3H3/q+1
InChIKeyVVAGZDGMBHQROO-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547852
[2-(2-butanoyloxyethoxy)-2-oxoethyl]-diethylsulfanium
CID 58780124
butane-1-sulfonate;diethyl(2-oxoheptyl)sulfanium
CID 18547838
diethyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547974
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tridecane-4,10-dione
CID 158766358
hexan-3-one
CID 135973484
diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547933
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782
heptane-3,5-dione;bis(hexan-3-one)
CID 161435839
heptane-2,4-dione;palladium(2+)
CID 21417766

Frequently Asked Questions

What is the IUPAC name of diethyl(2-oxopentyl)sulfanium?
The IUPAC name of diethyl(2-oxopentyl)sulfanium (CID 18547495) is diethyl(2-oxopentyl)sulfanium.
What is the SMILES notation for diethyl(2-oxopentyl)sulfanium?
The canonical SMILES for diethyl(2-oxopentyl)sulfanium is CCCC(=O)C[S+](CC)CC.
What is the InChIKey of diethyl(2-oxopentyl)sulfanium?
The InChIKey is VVAGZDGMBHQROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19OS/c1-4-7-9(10)8-11(5-2)6-3/h4-8H2,1-3H3/q+1.
What are the key properties of diethyl(2-oxopentyl)sulfanium?
diethyl(2-oxopentyl)sulfanium has a molecular weight of 175.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-oxopentyl)sulfanium is sourced from PubChem (CID 18547495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).