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

C7H14FNO2S — CID 105449139

IUPAC1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
SMILESCC(N)C1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14FNO2S/c1-6(9)7(8)3-2-4-12(10,11)5-7/h6H,2-5,9H2,1H3
InChIKeyJUBNPYQYOHCNHI-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.25
Rot. Bonds1

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

1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine (PubChem CID 105449139) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
PubChem CID105449139
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine
SMILESCC(N)C1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14FNO2S/c1-6(9)7(8)3-2-4-12(10,11)5-7/h6H,2-5,9H2,1H3
InChIKeyJUBNPYQYOHCNHI-UHFFFAOYSA-N
XLogP0.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The IUPAC name of 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine (CID 105449139) is 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine.
What is the SMILES notation for 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The canonical SMILES for 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine is CC(N)C1(F)CCCS(=O)(=O)C1.
What is the InChIKey of 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
The InChIKey is JUBNPYQYOHCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c1-6(9)7(8)3-2-4-12(10,11)5-7/h6H,2-5,9H2,1H3.
What are the key properties of 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine?
1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine has a molecular weight of 195.26 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1,1-dioxothian-3-yl)ethanamine is sourced from PubChem (CID 105449139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).