3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine

C8H16FNO2S — CID 105463171

IUPAC3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine
SMILESCC(N)C(C)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H16FNO2S/c1-6(10)8(2,9)7-3-4-13(11,12)5-7/h6-7H,3-5,10H2,1-2H3
InChIKeyWTVYIECGLBBYRK-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.50
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine

3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine (PubChem CID 105463171) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine
PubChem CID105463171
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Name3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine
SMILESCC(N)C(C)(F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H16FNO2S/c1-6(10)8(2,9)7-3-4-13(11,12)5-7/h6-7H,3-5,10H2,1-2H3
InChIKeyWTVYIECGLBBYRK-UHFFFAOYSA-N
XLogP0.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine (CID 105463171) is 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine is CC(N)C(C)(F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine?
The InChIKey is WTVYIECGLBBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c1-6(10)8(2,9)7-3-4-13(11,12)5-7/h6-7H,3-5,10H2,1-2H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine?
3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine has a molecular weight of 209.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-3-fluorobutan-2-amine is sourced from PubChem (CID 105463171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).