didecyl-iodo-octyl-λ4-sulfane

C28H59IS — CID 141102573

IUPACdidecyl-iodo-octyl-λ4-sulfane
SMILESCCCCCCCCCCS(I)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C28H59IS/c1-4-7-10-13-16-18-21-24-27-30(29,26-23-20-15-12-9-6-3)28-25-22-19-17-14-11-8-5-2/h4-28H2,1-3H3
InChIKeySOHFVLXJUUEHJY-UHFFFAOYSA-N
MW554.75 g/mol
LogP11.78
Rot. Bonds25

About didecyl-iodo-octyl-λ4-sulfane

didecyl-iodo-octyl-λ4-sulfane (PubChem CID 141102573) has the molecular formula C28H59IS and a molecular weight of 554.75 g/mol. Its IUPAC name is didecyl-iodo-octyl-λ4-sulfane.

Molecular Properties

Compound Namedidecyl-iodo-octyl-λ4-sulfane
PubChem CID141102573
Molecular FormulaC28H59IS
Molecular Weight554.75 g/mol
Exact Mass554.34
IUPAC Namedidecyl-iodo-octyl-λ4-sulfane
SMILESCCCCCCCCCCS(I)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C28H59IS/c1-4-7-10-13-16-18-21-24-27-30(29,26-23-20-15-12-9-6-3)28-25-22-19-17-14-11-8-5-2/h4-28H2,1-3H3
InChIKeySOHFVLXJUUEHJY-UHFFFAOYSA-N
XLogP11.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

iodo(trioctyl)-λ4-sulfane
CID 156731954
diheptyl-iodo-nonyl-λ4-sulfane
CID 141102363
butyl-dihexyl-iodo-λ4-sulfane
CID 141102375
iodo-pentyl-dipropyl-λ4-sulfane
CID 141102415
trihexyl(methyl)-λ4-sulfane
CID 138739733
iodomethane;octadecane
CID 174964097
heptyl(trimethyl)-λ4-sulfane
CID 155014090
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of didecyl-iodo-octyl-λ4-sulfane?
The IUPAC name of didecyl-iodo-octyl-λ4-sulfane (CID 141102573) is didecyl-iodo-octyl-λ4-sulfane.
What is the SMILES notation for didecyl-iodo-octyl-λ4-sulfane?
The canonical SMILES for didecyl-iodo-octyl-λ4-sulfane is CCCCCCCCCCS(I)(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of didecyl-iodo-octyl-λ4-sulfane?
The InChIKey is SOHFVLXJUUEHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59IS/c1-4-7-10-13-16-18-21-24-27-30(29,26-23-20-15-12-9-6-3)28-25-22-19-17-14-11-8-5-2/h4-28H2,1-3H3.
What are the key properties of didecyl-iodo-octyl-λ4-sulfane?
didecyl-iodo-octyl-λ4-sulfane has a molecular weight of 554.75 g/mol, XLogP of 11.78, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-iodo-octyl-λ4-sulfane is sourced from PubChem (CID 141102573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).