2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide

C8H11F3N2O2S — CID 103915405

IUPAC2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCSCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)6-13(2-3-14)7(15)5-16-4-1-12/h14H,2-6H2
InChIKeyDXMPXQZIWNAQPM-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.63
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 103915405) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID103915405
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCSCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)6-13(2-3-14)7(15)5-16-4-1-12/h14H,2-6H2
InChIKeyDXMPXQZIWNAQPM-UHFFFAOYSA-N
XLogP0.63
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 103915405) is 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide is N#CCSCC(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DXMPXQZIWNAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c9-8(10,11)6-13(2-3-14)7(15)5-16-4-1-12/h14H,2-6H2.
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 256.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 103915405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).