1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone

C7H11F3N2OS — CID 137402460

IUPAC1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESNSC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)6(13)12-3-1-5(14-11)2-4-12/h5H,1-4,11H2
InChIKeyDNQNGFAFPIBPQO-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.15
Rot. Bonds1

About 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone

1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 137402460) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID137402460
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESNSC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)6(13)12-3-1-5(14-11)2-4-12/h5H,1-4,11H2
InChIKeyDNQNGFAFPIBPQO-UHFFFAOYSA-N
XLogP1.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone 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 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone (CID 137402460) is 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone is NSC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is DNQNGFAFPIBPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c8-7(9,10)6(13)12-3-1-5(14-11)2-4-12/h5H,1-4,11H2.
What are the key properties of 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone?
1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 228.24 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylpiperidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 137402460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).