2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone

C10H13F3N2OS — CID 87443114

IUPAC2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone
SMILESO=C(C1CSCC#CCNCCN1)C(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c11-10(12,13)9(16)8-7-17-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2
InChIKeyPNZPVLXGLOYDPU-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.42
Rot. Bonds1

About 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone

2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone (PubChem CID 87443114) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone
PubChem CID87443114
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone
SMILESO=C(C1CSCC#CCNCCN1)C(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c11-10(12,13)9(16)8-7-17-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2
InChIKeyPNZPVLXGLOYDPU-UHFFFAOYSA-N
XLogP0.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone 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 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone (CID 87443114) is 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone is O=C(C1CSCC#CCNCCN1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone?
The InChIKey is PNZPVLXGLOYDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c11-10(12,13)9(16)8-7-17-6-2-1-3-14-4-5-15-8/h8,14-15H,3-7H2.
What are the key properties of 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone?
2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone has a molecular weight of 266.29 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-thia-4,7-diazacycloundec-9-yn-3-yl)ethanone is sourced from PubChem (CID 87443114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).