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

C9H16F3NOS — CID 60733354

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESFC(F)(F)COCCNC1CCSCC1
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)7-14-4-3-13-8-1-5-15-6-2-8/h8,13H,1-7H2
InChIKeyABSRYNKMXDVGHP-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.05
Rot. Bonds5

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

N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (PubChem CID 60733354) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
PubChem CID60733354
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESFC(F)(F)COCCNC1CCSCC1
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)7-14-4-3-13-8-1-5-15-6-2-8/h8,13H,1-7H2
InChIKeyABSRYNKMXDVGHP-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.05
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 N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (CID 60733354) is N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is FC(F)(F)COCCNC1CCSCC1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The InChIKey is ABSRYNKMXDVGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c10-9(11,12)7-14-4-3-13-8-1-5-15-6-2-8/h8,13H,1-7H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine has a molecular weight of 243.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is sourced from PubChem (CID 60733354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).