2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one

C9H11F3N2OS — CID 87443130

IUPAC2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
SMILESO=C1CNCC#CCSC(C(F)(F)F)CN1
InChIInChI=1S/C9H11F3N2OS/c10-9(11,12)7-5-14-8(15)6-13-3-1-2-4-16-7/h7,13H,3-6H2,(H,14,15)
InChIKeySESIAGLMARLIOU-UHFFFAOYSA-N
MW252.26 g/mol
LogP0.37
Rot. Bonds

About 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one

2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one (PubChem CID 87443130) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
PubChem CID87443130
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
SMILESO=C1CNCC#CCSC(C(F)(F)F)CN1
InChIInChI=1S/C9H11F3N2OS/c10-9(11,12)7-5-14-8(15)6-13-3-1-2-4-16-7/h7,13H,3-6H2,(H,14,15)
InChIKeySESIAGLMARLIOU-UHFFFAOYSA-N
XLogP0.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one?
The IUPAC name of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one (CID 87443130) is 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one.
What is the SMILES notation for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one?
The canonical SMILES for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one is O=C1CNCC#CCSC(C(F)(F)F)CN1.
What is the InChIKey of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one?
The InChIKey is SESIAGLMARLIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c10-9(11,12)7-5-14-8(15)6-13-3-1-2-4-16-7/h7,13H,3-6H2,(H,14,15).
What are the key properties of 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one?
2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one has a molecular weight of 252.26 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one is sourced from PubChem (CID 87443130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).