2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide

C8H12F3NO3S2 — CID 21303219

IUPAC2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide
SMILESCC(=S)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S2/c1-6(16)5-12(3-4-17(2,14)15)7(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyRARMVICNXXAMEW-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.81
Rot. Bonds5

About 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide

2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide (PubChem CID 21303219) has the molecular formula C8H12F3NO3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide
PubChem CID21303219
Molecular FormulaC8H12F3NO3S2
Molecular Weight291.32 g/mol
Exact Mass291.02
IUPAC Name2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide
SMILESCC(=S)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S2/c1-6(16)5-12(3-4-17(2,14)15)7(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyRARMVICNXXAMEW-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide (CID 21303219) is 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide is CC(=S)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide?
The InChIKey is RARMVICNXXAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S2/c1-6(16)5-12(3-4-17(2,14)15)7(13)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide?
2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide has a molecular weight of 291.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide is sourced from PubChem (CID 21303219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).