1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine

C7H12F3NO2S — CID 60683351

IUPAC1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)2-3-11-6-1-4-14(12,13)5-6/h6,11H,1-5H2
InChIKeyJGGNKLLSNQGTHV-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.72
Rot. Bonds3

About 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine

1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine (PubChem CID 60683351) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine
PubChem CID60683351
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)2-3-11-6-1-4-14(12,13)5-6/h6,11H,1-5H2
InChIKeyJGGNKLLSNQGTHV-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine (CID 60683351) is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine is O=S1(=O)CCC(NCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine?
The InChIKey is JGGNKLLSNQGTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)2-3-11-6-1-4-14(12,13)5-6/h6,11H,1-5H2.
What are the key properties of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine?
1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine has a molecular weight of 231.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine is sourced from PubChem (CID 60683351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).