2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine

C8H16FNO2S — CID 115026482

IUPAC2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine
SMILESCC(F)C1(CCN)CCS(=O)(=O)C1
InChIInChI=1S/C8H16FNO2S/c1-7(9)8(2-4-10)3-5-13(11,12)6-8/h7H,2-6,10H2,1H3
InChIKeyZTHTWKJUWLJKCW-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.50
Rot. Bonds3

About 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine

2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine (PubChem CID 115026482) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine
PubChem CID115026482
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine
SMILESCC(F)C1(CCN)CCS(=O)(=O)C1
InChIInChI=1S/C8H16FNO2S/c1-7(9)8(2-4-10)3-5-13(11,12)6-8/h7H,2-6,10H2,1H3
InChIKeyZTHTWKJUWLJKCW-UHFFFAOYSA-N
XLogP0.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The IUPAC name of 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine (CID 115026482) is 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine.
What is the SMILES notation for 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The canonical SMILES for 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine is CC(F)C1(CCN)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The InChIKey is ZTHTWKJUWLJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c1-7(9)8(2-4-10)3-5-13(11,12)6-8/h7H,2-6,10H2,1H3.
What are the key properties of 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine?
2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine has a molecular weight of 209.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-fluoroethyl)-1,1-dioxothiolan-3-yl]ethanamine is sourced from PubChem (CID 115026482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).