2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide

C8H14F3NO2S — CID 162358271

IUPAC2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide
SMILESO=C(NCCCCCCOS)C(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)7(13)12-5-3-1-2-4-6-14-15/h15H,1-6H2,(H,12,13)
InChIKeyJNYPBBFHCILFDQ-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.09
Rot. Bonds7

About 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide

2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide (PubChem CID 162358271) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide
PubChem CID162358271
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide
SMILESO=C(NCCCCCCOS)C(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)7(13)12-5-3-1-2-4-6-14-15/h15H,1-6H2,(H,12,13)
InChIKeyJNYPBBFHCILFDQ-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide (CID 162358271) is 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide is O=C(NCCCCCCOS)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide?
The InChIKey is JNYPBBFHCILFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)7(13)12-5-3-1-2-4-6-14-15/h15H,1-6H2,(H,12,13).
What are the key properties of 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide?
2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide has a molecular weight of 245.27 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(6-sulfanyloxyhexyl)acetamide is sourced from PubChem (CID 162358271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).