2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate

C16H21NOS — CID 10039086

IUPAC2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate
SMILESCC[S+](CC)C(C)C([O-])c1ccc2ccccc2n1
InChIInChI=1S/C16H21NOS/c1-4-19(5-2)12(3)16(18)15-11-10-13-8-6-7-9-14(13)17-15/h6-12,16H,4-5H2,1-3H3
InChIKeyXDYJPQBSSPGHMI-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.68
Rot. Bonds5

About 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate

2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate (PubChem CID 10039086) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate.

Molecular Properties

Compound Name2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate
PubChem CID10039086
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate
SMILESCC[S+](CC)C(C)C([O-])c1ccc2ccccc2n1
InChIInChI=1S/C16H21NOS/c1-4-19(5-2)12(3)16(18)15-11-10-13-8-6-7-9-14(13)17-15/h6-12,16H,4-5H2,1-3H3
InChIKeyXDYJPQBSSPGHMI-UHFFFAOYSA-N
XLogP2.68
TPSA35.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;2-propan-2-ylquinoline
CID 161334581
ethane;2-propan-2-ylquinoline
CID 142538504
2-[(1R)-1-fluoroethyl]quinoline
CID 146161668
2-(1-chloroethyl)quinoline
CID 14750485
(1S)-1-quinolin-2-ylpropan-1-amine;hydrochloride
CID 171236572
(1S)-1-quinolin-2-ylethanamine;hydrochloride
CID 171236571
(1R)-1-quinolin-2-ylethanamine;hydrochloride
CID 171216934
3-methyl-1-quinolin-2-ylpentan-1-amine
CID 63222429
ethyl 3-hydroxy-3-quinolin-2-ylpropanoate
CID 59168927
(1S)-2-amino-1-quinolin-2-ylethanol
CID 96808696
N-ethyl-2-quinolin-2-ylpentan-3-amine
CID 63560957
2-(1-deuterio-1-phenylpropyl)quinoline
CID 175702905

Frequently Asked Questions

What is the IUPAC name of 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate?
The IUPAC name of 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate (CID 10039086) is 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate.
What is the SMILES notation for 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate?
The canonical SMILES for 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate is CC[S+](CC)C(C)C([O-])c1ccc2ccccc2n1.
What is the InChIKey of 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate?
The InChIKey is XDYJPQBSSPGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-4-19(5-2)12(3)16(18)15-11-10-13-8-6-7-9-14(13)17-15/h6-12,16H,4-5H2,1-3H3.
What are the key properties of 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate?
2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate has a molecular weight of 275.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylsulfonio-1-quinolin-2-ylpropan-1-olate is sourced from PubChem (CID 10039086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).