[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite

C13H22INOS — CID 144921355

IUPAC[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C\C(=C/C)CN1CC(COSI)CC1C
InChIInChI=1S/C13H22INOS/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+
InChIKeyLLKOWGNJDNRQOI-GLNLJRCCSA-N
MW367.30 g/mol
LogP4.23
Rot. Bonds6

About [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite

[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (PubChem CID 144921355) has the molecular formula C13H22INOS and a molecular weight of 367.30 g/mol. Its IUPAC name is [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
PubChem CID144921355
Molecular FormulaC13H22INOS
Molecular Weight367.30 g/mol
Exact Mass367.05
IUPAC Name[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C\C(=C/C)CN1CC(COSI)CC1C
InChIInChI=1S/C13H22INOS/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+
InChIKeyLLKOWGNJDNRQOI-GLNLJRCCSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The IUPAC name of [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (CID 144921355) is [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.
What is the SMILES notation for [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The canonical SMILES for [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is C/C=C\C(=C/C)CN1CC(COSI)CC1C.
What is the InChIKey of [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The InChIKey is LLKOWGNJDNRQOI-GLNLJRCCSA-N. The full InChI is InChI=1S/C13H22INOS/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+.
What are the key properties of [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite has a molecular weight of 367.30 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is sourced from PubChem (CID 144921355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).