1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine

C5H7F3INS — CID 167278316

IUPAC1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine
SMILESFC(F)(F)SCC1CN(I)C1
InChIInChI=1S/C5H7F3INS/c6-5(7,8)11-3-4-1-10(9)2-4/h4H,1-3H2
InChIKeyNBWDJONYYAECEP-UHFFFAOYSA-N
MW297.08 g/mol
LogP2.52
Rot. Bonds2

About 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine

1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine (PubChem CID 167278316) has the molecular formula C5H7F3INS and a molecular weight of 297.08 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine
PubChem CID167278316
Molecular FormulaC5H7F3INS
Molecular Weight297.08 g/mol
Exact Mass296.93
IUPAC Name1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine
SMILESFC(F)(F)SCC1CN(I)C1
InChIInChI=1S/C5H7F3INS/c6-5(7,8)11-3-4-1-10(9)2-4/h4H,1-3H2
InChIKeyNBWDJONYYAECEP-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-3-(trifluoromethylsulfanylmethyl)azetidine
CID 166546653
1-Iodo-3-(trifluoromethylsulfinylmethyl)azetidine
CID 167277025
1-Sulfanyl-3-(trifluoromethylsulfanylmethyl)azetidine
CID 167278317

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine?
The IUPAC name of 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine (CID 167278316) is 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine.
What is the SMILES notation for 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine?
The canonical SMILES for 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine is FC(F)(F)SCC1CN(I)C1.
What is the InChIKey of 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine?
The InChIKey is NBWDJONYYAECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3INS/c6-5(7,8)11-3-4-1-10(9)2-4/h4H,1-3H2.
What are the key properties of 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine?
1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine has a molecular weight of 297.08 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethylsulfanylmethyl)azetidine is sourced from PubChem (CID 167278316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).