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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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).