2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite

C10H15IO2S — CID 145060150

IUPAC2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite
SMILESCC1=CCC(COCCOSI)=CC1
InChIInChI=1S/C10H15IO2S/c1-9-2-4-10(5-3-9)8-12-6-7-13-14-11/h2,5H,3-4,6-8H2,1H3
InChIKeyLIEAFVYKLZXPPG-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.68
Rot. Bonds6

About 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite

2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite (PubChem CID 145060150) has the molecular formula C10H15IO2S and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite
PubChem CID145060150
Molecular FormulaC10H15IO2S
Molecular Weight326.20 g/mol
Exact Mass325.98
IUPAC Name2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite
SMILESCC1=CCC(COCCOSI)=CC1
InChIInChI=1S/C10H15IO2S/c1-9-2-4-10(5-3-9)8-12-6-7-13-14-11/h2,5H,3-4,6-8H2,1H3
InChIKeyLIEAFVYKLZXPPG-UHFFFAOYSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite?
The IUPAC name of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite (CID 145060150) is 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite?
The canonical SMILES for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite is CC1=CCC(COCCOSI)=CC1.
What is the InChIKey of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite?
The InChIKey is LIEAFVYKLZXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO2S/c1-9-2-4-10(5-3-9)8-12-6-7-13-14-11/h2,5H,3-4,6-8H2,1H3.
What are the key properties of 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite?
2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite has a molecular weight of 326.20 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethoxy thiohypoiodite is sourced from PubChem (CID 145060150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).