2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide

C6H6F3NO2S — CID 18877472

IUPAC2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C1SCCC1NC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO2S/c7-6(8,9)5(12)10-3-1-2-13-4(3)11/h3H,1-2H2,(H,10,12)
InChIKeyQDHMJEONPBNKOQ-UHFFFAOYSA-N
MW213.18 g/mol
LogP0.70
Rot. Bonds1

About 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide

2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 18877472) has the molecular formula C6H6F3NO2S and a molecular weight of 213.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
PubChem CID18877472
Molecular FormulaC6H6F3NO2S
Molecular Weight213.18 g/mol
Exact Mass213.01
IUPAC Name2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C1SCCC1NC(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO2S/c7-6(8,9)5(12)10-3-1-2-13-4(3)11/h3H,1-2H2,(H,10,12)
InChIKeyQDHMJEONPBNKOQ-UHFFFAOYSA-N
XLogP0.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide (CID 18877472) is 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide is O=C1SCCC1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is QDHMJEONPBNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2S/c7-6(8,9)5(12)10-3-1-2-13-4(3)11/h3H,1-2H2,(H,10,12).
What are the key properties of 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide?
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 213.18 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 18877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).