[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite

C12H18INOS — CID 153355467

IUPAC[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite
SMILESC=C/C=C\C(=C/C)CN1CC[C@H](OSI)C1
InChIInChI=1S/C12H18INOS/c1-3-5-6-11(4-2)9-14-8-7-12(10-14)15-16-13/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+/t12-/m0/s1
InChIKeyOBQPNHQQQTVOAN-FHDIAEEMSA-N
MW351.25 g/mol
LogP3.76
Rot. Bonds6

About [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite

[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite (PubChem CID 153355467) has the molecular formula C12H18INOS and a molecular weight of 351.25 g/mol. Its IUPAC name is [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite.

Molecular Properties

Compound Name[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite
PubChem CID153355467
Molecular FormulaC12H18INOS
Molecular Weight351.25 g/mol
Exact Mass351.02
IUPAC Name[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite
SMILESC=C/C=C\C(=C/C)CN1CC[C@H](OSI)C1
InChIInChI=1S/C12H18INOS/c1-3-5-6-11(4-2)9-14-8-7-12(10-14)15-16-13/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+/t12-/m0/s1
InChIKeyOBQPNHQQQTVOAN-FHDIAEEMSA-N
XLogP3.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.76
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 [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite?
The IUPAC name of [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite (CID 153355467) is [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite.
What is the SMILES notation for [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite?
The canonical SMILES for [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite is C=C/C=C\C(=C/C)CN1CC[C@H](OSI)C1.
What is the InChIKey of [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite?
The InChIKey is OBQPNHQQQTVOAN-FHDIAEEMSA-N. The full InChI is InChI=1S/C12H18INOS/c1-3-5-6-11(4-2)9-14-8-7-12(10-14)15-16-13/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+/t12-/m0/s1.
What are the key properties of [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite?
[(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite has a molecular weight of 351.25 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-yl]oxy thiohypoiodite is sourced from PubChem (CID 153355467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).