[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite

C15H9F3INS2 — CID 162579826

IUPAC[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite
SMILESFC(F)(F)c1ccc(-c2nc3cc(CSI)ccc3s2)cc1
InChIInChI=1S/C15H9F3INS2/c16-15(17,18)11-4-2-10(3-5-11)14-20-12-7-9(8-21-19)1-6-13(12)22-14/h1-7H,8H2
InChIKeySONZVKXKPDLUQZ-UHFFFAOYSA-N
MW451.28 g/mol
LogP6.57
Rot. Bonds3

About [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite

[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite (PubChem CID 162579826) has the molecular formula C15H9F3INS2 and a molecular weight of 451.28 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite
PubChem CID162579826
Molecular FormulaC15H9F3INS2
Molecular Weight451.28 g/mol
Exact Mass450.92
IUPAC Name[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite
SMILESFC(F)(F)c1ccc(-c2nc3cc(CSI)ccc3s2)cc1
InChIInChI=1S/C15H9F3INS2/c16-15(17,18)11-4-2-10(3-5-11)14-20-12-7-9(8-21-19)1-6-13(12)22-14/h1-7H,8H2
InChIKeySONZVKXKPDLUQZ-UHFFFAOYSA-N
XLogP6.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite (CID 162579826) is [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite is FC(F)(F)c1ccc(-c2nc3cc(CSI)ccc3s2)cc1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite?
The InChIKey is SONZVKXKPDLUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3INS2/c16-15(17,18)11-4-2-10(3-5-11)14-20-12-7-9(8-21-19)1-6-13(12)22-14/h1-7H,8H2.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite?
[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite has a molecular weight of 451.28 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methyl thiohypoiodite is sourced from PubChem (CID 162579826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).