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

C9H18FNO2S — CID 115034068

IUPAC2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine
SMILESCC(F)C1(CCN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-8(10)9(4-5-11)3-2-6-14(12,13)7-9/h8H,2-7,11H2,1H3
InChIKeyNPBWEJVSECYDRU-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.89
Rot. Bonds3

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

2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine (PubChem CID 115034068) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine
PubChem CID115034068
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine
SMILESCC(F)C1(CCN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H18FNO2S/c1-8(10)9(4-5-11)3-2-6-14(12,13)7-9/h8H,2-7,11H2,1H3
InChIKeyNPBWEJVSECYDRU-UHFFFAOYSA-N
XLogP0.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.89
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-dioxothian-3-yl]ethanamine?
The IUPAC name of 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine (CID 115034068) is 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine.
What is the SMILES notation for 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine?
The canonical SMILES for 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine is CC(F)C1(CCN)CCCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine?
The InChIKey is NPBWEJVSECYDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-8(10)9(4-5-11)3-2-6-14(12,13)7-9/h8H,2-7,11H2,1H3.
What are the key properties of 2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine?
2-[3-(1-fluoroethyl)-1,1-dioxothian-3-yl]ethanamine has a molecular weight of 223.31 g/mol, XLogP of 0.89, 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-dioxothian-3-yl]ethanamine is sourced from PubChem (CID 115034068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).