2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C8H14F3NO2S — CID 103706056

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(O)C(C)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-5(13)6(2)15-3-7(14)12-4-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14)
InChIKeyCKTDMIPERGBXMU-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.17
Rot. Bonds5

About 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 103706056) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID103706056
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(O)C(C)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-5(13)6(2)15-3-7(14)12-4-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14)
InChIKeyCKTDMIPERGBXMU-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 103706056) is 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(O)C(C)SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CKTDMIPERGBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-5(13)6(2)15-3-7(14)12-4-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14).
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 245.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 103706056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).