2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine

C7H14FNO2S — CID 105449136

IUPAC2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
SMILESNCCC1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14FNO2S/c8-7(3-4-9)2-1-5-12(10,11)6-7/h1-6,9H2
InChIKeyKUDCKZHDXREDDZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.25
Rot. Bonds2

About 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine

2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine (PubChem CID 105449136) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
PubChem CID105449136
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
SMILESNCCC1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14FNO2S/c8-7(3-4-9)2-1-5-12(10,11)6-7/h1-6,9H2
InChIKeyKUDCKZHDXREDDZ-UHFFFAOYSA-N
XLogP0.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine (CID 105449136) is 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine.
What is the SMILES notation for 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The canonical SMILES for 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine is NCCC1(F)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The InChIKey is KUDCKZHDXREDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c8-7(3-4-9)2-1-5-12(10,11)6-7/h1-6,9H2.
What are the key properties of 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine has a molecular weight of 195.26 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1,1-dioxothian-3-yl)ethanamine is sourced from PubChem (CID 105449136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).