5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine

C11H12F3NS — CID 79941681

IUPAC5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine
SMILESCC1CC(Nc2ccc(F)c(F)c2F)CS1
InChIInChI=1S/C11H12F3NS/c1-6-4-7(5-16-6)15-9-3-2-8(12)10(13)11(9)14/h2-3,6-7,15H,4-5H2,1H3
InChIKeyCOMBZUFJGRTVJF-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.41
Rot. Bonds2

About 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine

5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine (PubChem CID 79941681) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine
PubChem CID79941681
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine
SMILESCC1CC(Nc2ccc(F)c(F)c2F)CS1
InChIInChI=1S/C11H12F3NS/c1-6-4-7(5-16-6)15-9-3-2-8(12)10(13)11(9)14/h2-3,6-7,15H,4-5H2,1H3
InChIKeyCOMBZUFJGRTVJF-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine?
The IUPAC name of 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine (CID 79941681) is 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine?
The canonical SMILES for 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine is CC1CC(Nc2ccc(F)c(F)c2F)CS1.
What is the InChIKey of 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine?
The InChIKey is COMBZUFJGRTVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-6-4-7(5-16-6)15-9-3-2-8(12)10(13)11(9)14/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine?
5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine has a molecular weight of 247.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2,3,4-trifluorophenyl)thiolan-3-amine is sourced from PubChem (CID 79941681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).