5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one

C11H19F2NO2S — CID 106492953

IUPAC5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
SMILESCCSCCC(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H19F2NO2S/c1-3-17-5-4-8(2)14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3
InChIKeyPMGFQXDCWTUNOX-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.06
Rot. Bonds7

About 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one

5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492953) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
PubChem CID106492953
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
SMILESCCSCCC(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C11H19F2NO2S/c1-3-17-5-4-8(2)14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3
InChIKeyPMGFQXDCWTUNOX-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,3-difluorooxolan-2-one
CID 106492486
5-[(1-cyclopentylethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492650
3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499
3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
CID 106492452
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932
3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one
CID 106492564
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492478
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
3,3-difluoro-5-[[(3-methylcyclobutyl)amino]methyl]oxolan-2-one
CID 106492902
5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
5-[(but-3-enylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492899
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one (CID 106492953) is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one is CCSCCC(C)NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one?
The InChIKey is PMGFQXDCWTUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-3-17-5-4-8(2)14-7-9-6-11(12,13)10(15)16-9/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one?
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one has a molecular weight of 267.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).