4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine

C9H11F3N2S — CID 147347731

IUPAC4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine
SMILESFC(F)(F)C1=CC=CC(C2CSNN2)C1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)7-3-1-2-6(4-7)8-5-15-14-13-8/h1-3,6,8,13-14H,4-5H2
InChIKeyDETUAMWCEBQKGG-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.18
Rot. Bonds1

About 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine

4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine (PubChem CID 147347731) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine
PubChem CID147347731
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine
SMILESFC(F)(F)C1=CC=CC(C2CSNN2)C1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)7-3-1-2-6(4-7)8-5-15-14-13-8/h1-3,6,8,13-14H,4-5H2
InChIKeyDETUAMWCEBQKGG-UHFFFAOYSA-N
XLogP2.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine?
The IUPAC name of 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine (CID 147347731) is 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine.
What is the SMILES notation for 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine?
The canonical SMILES for 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine is FC(F)(F)C1=CC=CC(C2CSNN2)C1.
What is the InChIKey of 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine?
The InChIKey is DETUAMWCEBQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c10-9(11,12)7-3-1-2-6(4-7)8-5-15-14-13-8/h1-3,6,8,13-14H,4-5H2.
What are the key properties of 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine?
4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine has a molecular weight of 236.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]thiadiazolidine is sourced from PubChem (CID 147347731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).