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

C14H24INOS — CID 145005751

IUPAC[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C(\C=C/CC)CN1CC(COSI)CC1C
InChIInChI=1S/C14H24INOS/c1-4-6-7-13(5-2)9-16-10-14(8-12(16)3)11-17-18-15/h5-7,12,14H,4,8-11H2,1-3H3/b7-6-,13-5+
InChIKeyDKCYPPIFZIIYLI-ZQNRWWJISA-N
MW381.32 g/mol
LogP4.62
Rot. Bonds7

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

[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (PubChem CID 145005751) has the molecular formula C14H24INOS and a molecular weight of 381.32 g/mol. Its IUPAC name is [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
PubChem CID145005751
Molecular FormulaC14H24INOS
Molecular Weight381.32 g/mol
Exact Mass381.06
IUPAC Name[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C(\C=C/CC)CN1CC(COSI)CC1C
InChIInChI=1S/C14H24INOS/c1-4-6-7-13(5-2)9-16-10-14(8-12(16)3)11-17-18-15/h5-7,12,14H,4,8-11H2,1-3H3/b7-6-,13-5+
InChIKeyDKCYPPIFZIIYLI-ZQNRWWJISA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.62
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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Related Compounds

ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 144921354
[1-(Cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005620
2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 164922042
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 164922043
4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922262
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922622
(4R)-2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 171590790
[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 144921355

Frequently Asked Questions

What is the IUPAC name of [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The IUPAC name of [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (CID 145005751) is [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.
What is the SMILES notation for [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The canonical SMILES for [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is C/C=C(\C=C/CC)CN1CC(COSI)CC1C.
What is the InChIKey of [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The InChIKey is DKCYPPIFZIIYLI-ZQNRWWJISA-N. The full InChI is InChI=1S/C14H24INOS/c1-4-6-7-13(5-2)9-16-10-14(8-12(16)3)11-17-18-15/h5-7,12,14H,4,8-11H2,1-3H3/b7-6-,13-5+.
What are the key properties of [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite has a molecular weight of 381.32 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is sourced from PubChem (CID 145005751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).