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

C7H12F3NOS — CID 82710897

IUPAC5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
SMILESCC1CC(NOCC(F)(F)F)CS1
InChIInChI=1S/C7H12F3NOS/c1-5-2-6(3-13-5)11-12-4-7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyBSQCRUQHPYGLEC-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.96
Rot. Bonds3

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

5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine (PubChem CID 82710897) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
PubChem CID82710897
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
SMILESCC1CC(NOCC(F)(F)F)CS1
InChIInChI=1S/C7H12F3NOS/c1-5-2-6(3-13-5)11-12-4-7(8,9)10/h5-6,11H,2-4H2,1H3
InChIKeyBSQCRUQHPYGLEC-UHFFFAOYSA-N
XLogP1.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The IUPAC name of 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine (CID 82710897) is 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The canonical SMILES for 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine is CC1CC(NOCC(F)(F)F)CS1.
What is the InChIKey of 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
The InChIKey is BSQCRUQHPYGLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-5-2-6(3-13-5)11-12-4-7(8,9)10/h5-6,11H,2-4H2,1H3.
What are the key properties of 5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine?
5-methyl-N-(2,2,2-trifluoroethoxy)thiolan-3-amine has a molecular weight of 215.24 g/mol, XLogP of 1.96, 3 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-trifluoroethoxy)thiolan-3-amine is sourced from PubChem (CID 82710897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).