1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid

C5H8F3NO4S — CID 67382587

IUPAC1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C3H7NO2S.C2HF3O2/c4-3-1-7(5,6)2-3;3-2(4,5)1(6)7/h3H,1-2,4H2;(H,6,7)
InChIKeyBPSQARQJGHFZGB-UHFFFAOYSA-N
MW235.18 g/mol
LogP-0.62
Rot. Bonds

About 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid

1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 67382587) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID67382587
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Name1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1CS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C3H7NO2S.C2HF3O2/c4-3-1-7(5,6)2-3;3-2(4,5)1(6)7/h3H,1-2,4H2;(H,6,7)
InChIKeyBPSQARQJGHFZGB-UHFFFAOYSA-N
XLogP-0.62
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid (CID 67382587) is 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid is NC1CS(=O)(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BPSQARQJGHFZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S.C2HF3O2/c4-3-1-7(5,6)2-3;3-2(4,5)1(6)7/h3H,1-2,4H2;(H,6,7).
What are the key properties of 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid?
1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 235.18 g/mol, XLogP of -0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothietan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67382587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).