3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite

C8H4F13IS — CID 175909062

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSI
InChIInChI=1S/C8H4F13IS/c9-3(10,1-2-23-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
InChIKeyUFMSLJWVJSPLCJ-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.20
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite (PubChem CID 175909062) has the molecular formula C8H4F13IS and a molecular weight of 506.07 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite
PubChem CID175909062
Molecular FormulaC8H4F13IS
Molecular Weight506.07 g/mol
Exact Mass505.89
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSI
InChIInChI=1S/C8H4F13IS/c9-3(10,1-2-23-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
InChIKeyUFMSLJWVJSPLCJ-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl thiocyanate
CID 163324978
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoroheptadecyl thiocyanate
CID 163324979
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosyl thiocyanate
CID 163324982
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfanyldecane
CID 2737633
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 2783341
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite (CID 175909062) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSI.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite?
The InChIKey is UFMSLJWVJSPLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F13IS/c9-3(10,1-2-23-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite has a molecular weight of 506.07 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiohypoiodite is sourced from PubChem (CID 175909062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).