2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone

C12H23NO2S — CID 104752314

IUPAC2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone
SMILESCCN(CC)CCSCC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2S/c1-3-13(4-2)6-8-16-10-12(14)11-5-7-15-9-11/h11H,3-10H2,1-2H3
InChIKeyVIXOZZJYWGKUKG-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.67
Rot. Bonds8

About 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone

2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone (PubChem CID 104752314) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone
PubChem CID104752314
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone
SMILESCCN(CC)CCSCC(=O)C1CCOC1
InChIInChI=1S/C12H23NO2S/c1-3-13(4-2)6-8-16-10-12(14)11-5-7-15-9-11/h11H,3-10H2,1-2H3
InChIKeyVIXOZZJYWGKUKG-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dipropylamino)-1-(oxolan-3-yl)ethanone
CID 104749952
3-(diethylamino)-1-(oxan-4-yl)propan-1-one
CID 79077701
2-[ethyl(pyridin-4-ylmethyl)amino]-1-(oxolan-3-yl)ethanone
CID 113448768
2-[ethyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]-N-propan-2-ylacetamide
CID 113448780
2-(3,5-diethylpyrazol-1-yl)-1-(oxolan-3-yl)ethanone
CID 104751613
1-(oxolan-3-yl)nonan-1-one
CID 65330227
1-(oxolan-3-yl)heptan-1-one
CID 65330226
1-cyclopropyl-2-propylsulfanylethanone
CID 63907545
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
1-(oxolan-3-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 104749907
1-(oxolan-3-yl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103498923
4-[2-oxo-2-(oxolan-3-yl)ethyl]-N-propylmorpholine-3-carboxamide
CID 104751044

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone (CID 104752314) is 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone is CCN(CC)CCSCC(=O)C1CCOC1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone?
The InChIKey is VIXOZZJYWGKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-13(4-2)6-8-16-10-12(14)11-5-7-15-9-11/h11H,3-10H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone?
2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone has a molecular weight of 245.39 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104752314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).