[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite

C9H13IOS — CID 142320755

IUPAC[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite
SMILESC=C/C(CSI)=C(\C=C/C)CO
InChIInChI=1S/C9H13IOS/c1-3-5-9(6-11)8(4-2)7-12-10/h3-5,11H,2,6-7H2,1H3/b5-3-,9-8-
InChIKeyKFOXTEIPKSFCLB-MLBMHQFOSA-N
MW296.17 g/mol
LogP3.12
Rot. Bonds5

About [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite

[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite (PubChem CID 142320755) has the molecular formula C9H13IOS and a molecular weight of 296.17 g/mol. Its IUPAC name is [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite.

Molecular Properties

Compound Name[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite
PubChem CID142320755
Molecular FormulaC9H13IOS
Molecular Weight296.17 g/mol
Exact Mass295.97
IUPAC Name[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite
SMILESC=C/C(CSI)=C(\C=C/C)CO
InChIInChI=1S/C9H13IOS/c1-3-5-9(6-11)8(4-2)7-12-10/h3-5,11H,2,6-7H2,1H3/b5-3-,9-8-
InChIKeyKFOXTEIPKSFCLB-MLBMHQFOSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite with MolForge

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Related Compounds

2-(2-Methylprop-1-enyl)penta-2,4-dien-1-ol
CID 86131867
3H-dithiepin-6-ylmethanol
CID 88233118
(2E,3Z)-2-ethylidenehexa-3,5-dien-1-ol
CID 88944494
(Z,2E)-2-ethylidenehex-3-en-1-ol
CID 88957567
(3Z,5E)-2-methylidene-5-sulfanylhepta-3,5-dien-1-ol
CID 89074754
(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-ol
CID 89146568
(2E,3Z)-2-ethylidenehepta-3,6-dien-1-ol
CID 89197213
(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dien-1-ol
CID 89269435
(3Z)-2-propan-2-ylidenehexa-3,5-dien-1-ol
CID 89321968
(Z,2E)-2-prop-2-enylidenehex-3-en-1-ol
CID 89416445
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-ol
CID 89418445
(2E)-2-(2-methylprop-1-enyl)penta-2,4-dien-1-ol
CID 89770621

Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite?
The IUPAC name of [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite (CID 142320755) is [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite.
What is the SMILES notation for [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite?
The canonical SMILES for [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite is C=C/C(CSI)=C(\C=C/C)CO.
What is the InChIKey of [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite?
The InChIKey is KFOXTEIPKSFCLB-MLBMHQFOSA-N. The full InChI is InChI=1S/C9H13IOS/c1-3-5-9(6-11)8(4-2)7-12-10/h3-5,11H,2,6-7H2,1H3/b5-3-,9-8-.
What are the key properties of [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite?
[(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite has a molecular weight of 296.17 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z)-2-ethenyl-3-(hydroxymethyl)hexa-2,4-dienyl] thiohypoiodite is sourced from PubChem (CID 142320755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).