2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide

C7H10F3NO2S — CID 104580824

IUPAC2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide
SMILESO=C(NC1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)6(12)11-5-1-3-14(13)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyYFAJVQCNNYYLFJ-UHFFFAOYSA-N
MW229.22 g/mol
LogP0.58
Rot. Bonds1

About 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide

2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide (PubChem CID 104580824) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide
PubChem CID104580824
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide
SMILESO=C(NC1CCS(=O)CC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)6(12)11-5-1-3-14(13)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyYFAJVQCNNYYLFJ-UHFFFAOYSA-N
XLogP0.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide (CID 104580824) is 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide is O=C(NC1CCS(=O)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide?
The InChIKey is YFAJVQCNNYYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c8-7(9,10)6(12)11-5-1-3-14(13)4-2-5/h5H,1-4H2,(H,11,12).
What are the key properties of 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide?
2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide has a molecular weight of 229.22 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(1-oxothian-4-yl)acetamide is sourced from PubChem (CID 104580824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).