5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

C9H16F3NOS — CID 79950438

IUPAC5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESCC1CC(NCCOCC(F)(F)F)CS1
InChIInChI=1S/C9H16F3NOS/c1-7-4-8(5-15-7)13-2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyJVQKOSRNSHEAOO-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.05
Rot. Bonds5

About 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (PubChem CID 79950438) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
PubChem CID79950438
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESCC1CC(NCCOCC(F)(F)F)CS1
InChIInChI=1S/C9H16F3NOS/c1-7-4-8(5-15-7)13-2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyJVQKOSRNSHEAOO-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 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The IUPAC name of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (CID 79950438) is 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The canonical SMILES for 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is CC1CC(NCCOCC(F)(F)F)CS1.
What is the InChIKey of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The InChIKey is JVQKOSRNSHEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-7-4-8(5-15-7)13-2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-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 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is sourced from PubChem (CID 79950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).