1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine

C5H7F3INOS — CID 167277025

IUPAC1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine
SMILESO=S(CC1CN(I)C1)C(F)(F)F
InChIInChI=1S/C5H7F3INOS/c6-5(7,8)12(11)3-4-1-10(9)2-4/h4H,1-3H2
InChIKeyVGRBREDGBJCXTN-UHFFFAOYSA-N
MW313.08 g/mol
LogP1.54
Rot. Bonds2

About 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine

1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine (PubChem CID 167277025) has the molecular formula C5H7F3INOS and a molecular weight of 313.08 g/mol. Its IUPAC name is 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine.

Molecular Properties

Compound Name1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine
PubChem CID167277025
Molecular FormulaC5H7F3INOS
Molecular Weight313.08 g/mol
Exact Mass312.92
IUPAC Name1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine
SMILESO=S(CC1CN(I)C1)C(F)(F)F
InChIInChI=1S/C5H7F3INOS/c6-5(7,8)12(11)3-4-1-10(9)2-4/h4H,1-3H2
InChIKeyVGRBREDGBJCXTN-UHFFFAOYSA-N
XLogP1.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 51.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine?
The IUPAC name of 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine (CID 167277025) is 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine.
What is the SMILES notation for 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine?
The canonical SMILES for 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine is O=S(CC1CN(I)C1)C(F)(F)F.
What is the InChIKey of 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine?
The InChIKey is VGRBREDGBJCXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3INOS/c6-5(7,8)12(11)3-4-1-10(9)2-4/h4H,1-3H2.
What are the key properties of 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine?
1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine has a molecular weight of 313.08 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(trifluoromethylsulfinylmethyl)azetidine is sourced from PubChem (CID 167277025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).