diheptyl-iodo-nonyl-λ4-sulfane

C23H49IS — CID 141102363

IUPACdiheptyl-iodo-nonyl-λ4-sulfane
SMILESCCCCCCCCCS(I)(CCCCCCC)CCCCCCC
InChIInChI=1S/C23H49IS/c1-4-7-10-13-14-17-20-23-25(24,21-18-15-11-8-5-2)22-19-16-12-9-6-3/h4-23H2,1-3H3
InChIKeyJLJPYSQOCRQRMJ-UHFFFAOYSA-N
MW484.62 g/mol
LogP9.83
Rot. Bonds20

About diheptyl-iodo-nonyl-λ4-sulfane

diheptyl-iodo-nonyl-λ4-sulfane (PubChem CID 141102363) has the molecular formula C23H49IS and a molecular weight of 484.62 g/mol. Its IUPAC name is diheptyl-iodo-nonyl-λ4-sulfane.

Molecular Properties

Compound Namediheptyl-iodo-nonyl-λ4-sulfane
PubChem CID141102363
Molecular FormulaC23H49IS
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Namediheptyl-iodo-nonyl-λ4-sulfane
SMILESCCCCCCCCCS(I)(CCCCCCC)CCCCCCC
InChIInChI=1S/C23H49IS/c1-4-7-10-13-14-17-20-23-25(24,21-18-15-11-8-5-2)22-19-16-12-9-6-3/h4-23H2,1-3H3
InChIKeyJLJPYSQOCRQRMJ-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 59.83
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
didecyl-iodo-octyl-λ4-sulfane
CID 141102573
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
decane;heptane
CID 159049036
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
henoctacontane
CID 22086342
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of diheptyl-iodo-nonyl-λ4-sulfane?
The IUPAC name of diheptyl-iodo-nonyl-λ4-sulfane (CID 141102363) is diheptyl-iodo-nonyl-λ4-sulfane.
What is the SMILES notation for diheptyl-iodo-nonyl-λ4-sulfane?
The canonical SMILES for diheptyl-iodo-nonyl-λ4-sulfane is CCCCCCCCCS(I)(CCCCCCC)CCCCCCC.
What is the InChIKey of diheptyl-iodo-nonyl-λ4-sulfane?
The InChIKey is JLJPYSQOCRQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49IS/c1-4-7-10-13-14-17-20-23-25(24,21-18-15-11-8-5-2)22-19-16-12-9-6-3/h4-23H2,1-3H3.
What are the key properties of diheptyl-iodo-nonyl-λ4-sulfane?
diheptyl-iodo-nonyl-λ4-sulfane has a molecular weight of 484.62 g/mol, XLogP of 9.83, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl-iodo-nonyl-λ4-sulfane is sourced from PubChem (CID 141102363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).