[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite

C15H20INO4S — CID 126669035

IUPAC[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite
SMILESCCOc1noc2cc(OCCC(C)CCOSI)ccc12
InChIInChI=1S/C15H20INO4S/c1-3-18-15-13-5-4-12(10-14(13)21-17-15)19-8-6-11(2)7-9-20-22-16/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFZOAUJYVCMXSJI-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.04
Rot. Bonds10

About [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite

[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite (PubChem CID 126669035) has the molecular formula C15H20INO4S and a molecular weight of 437.30 g/mol. Its IUPAC name is [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite.

Molecular Properties

Compound Name[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite
PubChem CID126669035
Molecular FormulaC15H20INO4S
Molecular Weight437.30 g/mol
Exact Mass437.02
IUPAC Name[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite
SMILESCCOc1noc2cc(OCCC(C)CCOSI)ccc12
InChIInChI=1S/C15H20INO4S/c1-3-18-15-13-5-4-12(10-14(13)21-17-15)19-8-6-11(2)7-9-20-22-16/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFZOAUJYVCMXSJI-UHFFFAOYSA-N
XLogP5.04
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite?
The IUPAC name of [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite (CID 126669035) is [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite.
What is the SMILES notation for [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite?
The canonical SMILES for [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite is CCOc1noc2cc(OCCC(C)CCOSI)ccc12.
What is the InChIKey of [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite?
The InChIKey is FZOAUJYVCMXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO4S/c1-3-18-15-13-5-4-12(10-14(13)21-17-15)19-8-6-11(2)7-9-20-22-16/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite?
[5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite has a molecular weight of 437.30 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-ethoxy-1,2-benzoxazol-6-yl)oxy]-3-methylpentoxy] thiohypoiodite is sourced from PubChem (CID 126669035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).