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

C15H28INOS — CID 144921354

IUPACethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C\C(=C/C)CN1CC(COSI)CC1C.CC
InChIInChI=1S/C13H22INOS.C2H6/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+;
InChIKeyIYAJSEJHVAYRNC-QRGVYOGNSA-N
MW397.37 g/mol
LogP5.26
Rot. Bonds6

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

ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (PubChem CID 144921354) has the molecular formula C15H28INOS and a molecular weight of 397.37 g/mol. Its IUPAC name is ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.

Molecular Properties

Compound Nameethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
PubChem CID144921354
Molecular FormulaC15H28INOS
Molecular Weight397.37 g/mol
Exact Mass397.09
IUPAC Nameethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
SMILESC/C=C\C(=C/C)CN1CC(COSI)CC1C.CC
InChIInChI=1S/C13H22INOS.C2H6/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+;
InChIKeyIYAJSEJHVAYRNC-QRGVYOGNSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.26
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

[1-(Cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005620
[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 ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The IUPAC name of ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite (CID 144921354) is ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite.
What is the SMILES notation for ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The canonical SMILES for ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is C/C=C\C(=C/C)CN1CC(COSI)CC1C.CC.
What is the InChIKey of ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
The InChIKey is IYAJSEJHVAYRNC-QRGVYOGNSA-N. The full InChI is InChI=1S/C13H22INOS.C2H6/c1-4-6-12(5-2)8-15-9-13(7-11(15)3)10-16-17-14;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+;.
What are the key properties of ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite?
ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite has a molecular weight of 397.37 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite is sourced from PubChem (CID 144921354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).