2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine

C5H9F2NO2S — CID 105441490

IUPAC2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine
SMILESNCC(F)(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H9F2NO2S/c6-5(7,3-8)4-1-11(9,10)2-4/h4H,1-3,8H2
InChIKeyYXDWKXXZMHRAJL-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.38
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine

2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine (PubChem CID 105441490) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine
PubChem CID105441490
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine
SMILESNCC(F)(F)C1CS(=O)(=O)C1
InChIInChI=1S/C5H9F2NO2S/c6-5(7,3-8)4-1-11(9,10)2-4/h4H,1-3,8H2
InChIKeyYXDWKXXZMHRAJL-UHFFFAOYSA-N
XLogP-0.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81200993
3-(Difluoromethylsulfonyl)-2-methylpropan-1-amine
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(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84769609
2-(Aminomethyl)-1,1,1-trifluoro-3-methanesulfonylpropane
CID 103372544
[3-(Fluoromethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105433380
2-(1,1-Dioxothietan-3-yl)-2-fluoroethanamine
CID 105433384
[3-(1-Fluoroethyl)-1,1-dioxothietan-3-yl]methanamine
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CID 105439417

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine (CID 105441490) is 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine is NCC(F)(F)C1CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine?
The InChIKey is YXDWKXXZMHRAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2S/c6-5(7,3-8)4-1-11(9,10)2-4/h4H,1-3,8H2.
What are the key properties of 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine?
2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine has a molecular weight of 185.19 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)-2,2-difluoroethanamine is sourced from PubChem (CID 105441490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).