3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine

C8H15F2NO2S — CID 115036098

IUPAC3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine
SMILESNCCC(C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15F2NO2S/c9-8(10)7(1-3-11)6-2-4-14(12,13)5-6/h6-8H,1-5,11H2
InChIKeyZAGGBMRRVGWIQU-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.65
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine

3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine (PubChem CID 115036098) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine
PubChem CID115036098
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine
SMILESNCCC(C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15F2NO2S/c9-8(10)7(1-3-11)6-2-4-14(12,13)5-6/h6-8H,1-5,11H2
InChIKeyZAGGBMRRVGWIQU-UHFFFAOYSA-N
XLogP0.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine (CID 115036098) is 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine is NCCC(C(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine?
The InChIKey is ZAGGBMRRVGWIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c9-8(10)7(1-3-11)6-2-4-14(12,13)5-6/h6-8H,1-5,11H2.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine?
3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine has a molecular weight of 227.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutan-1-amine is sourced from PubChem (CID 115036098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).