(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid

C6H10F3NO4S — CID 175693910

IUPAC(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c5-3-4-1-2-8(4,6)7;3-2(4,5)1(6)7/h4H,1-3,5H2;(H,6,7)
InChIKeyYXVNPEBJSACOGF-UHFFFAOYSA-N
MW249.21 g/mol
LogP-0.23
Rot. Bonds1

About (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid

(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 175693910) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID175693910
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c5-3-4-1-2-8(4,6)7;3-2(4,5)1(6)7/h4H,1-3,5H2;(H,6,7)
InChIKeyYXVNPEBJSACOGF-UHFFFAOYSA-N
XLogP-0.23
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid (CID 175693910) is (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid is NCC1CCS1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YXVNPEBJSACOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S.C2HF3O2/c5-3-4-1-2-8(4,6)7;3-2(4,5)1(6)7/h4H,1-3,5H2;(H,6,7).
What are the key properties of (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid?
(1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 249.21 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothietan-2-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175693910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).