[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite

C15H24I2S2 — CID 142159901

IUPAC[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite
SMILESCC1=C(C(C/C(C)=C/CSI)SI)C(C)(C)CCC1
InChIInChI=1S/C15H24I2S2/c1-11(7-9-18-16)10-13(19-17)14-12(2)6-5-8-15(14,3)4/h7,13H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyYYZUMUZMCXEBLV-YRNVUSSQSA-N
MW522.30 g/mol
LogP7.38
Rot. Bonds6

About [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite

[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite (PubChem CID 142159901) has the molecular formula C15H24I2S2 and a molecular weight of 522.30 g/mol. Its IUPAC name is [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite.

Molecular Properties

Compound Name[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite
PubChem CID142159901
Molecular FormulaC15H24I2S2
Molecular Weight522.30 g/mol
Exact Mass521.94
IUPAC Name[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite
SMILESCC1=C(C(C/C(C)=C/CSI)SI)C(C)(C)CCC1
InChIInChI=1S/C15H24I2S2/c1-11(7-9-18-16)10-13(19-17)14-12(2)6-5-8-15(14,3)4/h7,13H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyYYZUMUZMCXEBLV-YRNVUSSQSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.30
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite with MolForge

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Related Compounds

1-(2,6,6-trimethylcyclohexen-1-yl)ethanol
CID 539545
(1R,2R)-2-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ol
CID 51032002
3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol
CID 70169338
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane
CID 72652811
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 88961957
[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 54282598
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
[1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate
CID 70167126
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328

Frequently Asked Questions

What is the IUPAC name of [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite?
The IUPAC name of [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite (CID 142159901) is [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite.
What is the SMILES notation for [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite?
The canonical SMILES for [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite is CC1=C(C(C/C(C)=C/CSI)SI)C(C)(C)CCC1.
What is the InChIKey of [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite?
The InChIKey is YYZUMUZMCXEBLV-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H24I2S2/c1-11(7-9-18-16)10-13(19-17)14-12(2)6-5-8-15(14,3)4/h7,13H,5-6,8-10H2,1-4H3/b11-7+.
What are the key properties of [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite?
[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite has a molecular weight of 522.30 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite is sourced from PubChem (CID 142159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).