2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C7H12F3NO2S — CID 115659689

IUPAC2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CO)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(2-12)14-3-6(13)11-4-7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeyZUQQCIZONIDDJA-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.78
Rot. Bonds5

About 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 115659689) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID115659689
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CO)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(2-12)14-3-6(13)11-4-7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)
InChIKeyZUQQCIZONIDDJA-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 115659689) is 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(CO)SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZUQQCIZONIDDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5(2-12)14-3-6(13)11-4-7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13).
What are the key properties of 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 231.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 115659689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).