[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite

C13H20INOS — CID 145005620

IUPAC[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESCC1CC(COSI)CN1CC1=CCCC=C1
InChIInChI=1S/C13H20INOS/c1-11-7-13(10-16-17-14)9-15(11)8-12-5-3-2-4-6-12/h3,5-6,11,13H,2,4,7-10H2,1H3
InChIKeyQVVQJSLUUGNPPW-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.99
Rot. Bonds5

About [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite

[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (PubChem CID 145005620) has the molecular formula C13H20INOS and a molecular weight of 365.28 g/mol. Its IUPAC name is [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
PubChem CID145005620
Molecular FormulaC13H20INOS
Molecular Weight365.28 g/mol
Exact Mass365.03
IUPAC Name[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESCC1CC(COSI)CN1CC1=CCCC=C1
InChIInChI=1S/C13H20INOS/c1-11-7-13(10-16-17-14)9-15(11)8-12-5-3-2-4-6-12/h3,5-6,11,13H,2,4,7-10H2,1H3
InChIKeyQVVQJSLUUGNPPW-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005751
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-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The IUPAC name of [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (CID 145005620) is [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.
What is the SMILES notation for [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The canonical SMILES for [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is CC1CC(COSI)CN1CC1=CCCC=C1.
What is the InChIKey of [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The InChIKey is QVVQJSLUUGNPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INOS/c1-11-7-13(10-16-17-14)9-15(11)8-12-5-3-2-4-6-12/h3,5-6,11,13H,2,4,7-10H2,1H3.
What are the key properties of [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
[1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite has a molecular weight of 365.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is sourced from PubChem (CID 145005620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).