1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine

C9H16F3NO2S — CID 63828893

IUPAC1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESO=S1CCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-4-3-13-8-1-5-16(14)6-2-8/h8,13H,1-7H2
InChIKeyKPXGPDHLOFVWBO-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.07
Rot. Bonds5

About 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine

1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (PubChem CID 63828893) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
PubChem CID63828893
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESO=S1CCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-4-3-13-8-1-5-16(14)6-2-8/h8,13H,1-7H2
InChIKeyKPXGPDHLOFVWBO-UHFFFAOYSA-N
XLogP1.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The IUPAC name of 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (CID 63828893) is 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.
What is the SMILES notation for 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The canonical SMILES for 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is O=S1CCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The InChIKey is KPXGPDHLOFVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-4-3-13-8-1-5-16(14)6-2-8/h8,13H,1-7H2.
What are the key properties of 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine has a molecular weight of 259.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is sourced from PubChem (CID 63828893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).