[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite

C13H13ClINS — CID 144935216

IUPAC[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite
SMILESC=C/C=C(\C=C)C(NSI)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClINS/c1-3-5-10(4-2)13(16-17-15)11-6-8-12(14)9-7-11/h3-9,13,16H,1-2H2/b10-5+
InChIKeySBKWBMGEQVMETM-BJMVGYQFSA-N
MW377.68 g/mol
LogP5.27
Rot. Bonds6

About [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite

[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite (PubChem CID 144935216) has the molecular formula C13H13ClINS and a molecular weight of 377.68 g/mol. Its IUPAC name is [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite.

Molecular Properties

Compound Name[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite
PubChem CID144935216
Molecular FormulaC13H13ClINS
Molecular Weight377.68 g/mol
Exact Mass376.95
IUPAC Name[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite
SMILESC=C/C=C(\C=C)C(NSI)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClINS/c1-3-5-10(4-2)13(16-17-15)11-6-8-12(14)9-7-11/h3-9,13,16H,1-2H2/b10-5+
InChIKeySBKWBMGEQVMETM-BJMVGYQFSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 55.27
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylcarbamoylamino)-N-[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]acetamide
CID 143631835
5-chloro-N-[(3E)-3-ethenylhexa-3,5-dien-2-yl]-2-hydroxybenzamide
CID 144671762
(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane
CID 143909725
1-chloro-2-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienyl]benzene
CID 134482693
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl]benzene;methane
CID 177324817
1-(4-chlorophenyl)-1-(methylamino)propan-2-one
CID 116955808
(1R,2R)-1-(4-chlorophenyl)-2-methylbut-3-en-1-ol
CID 14870787
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
ethane;(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-amine
CID 164573224

Frequently Asked Questions

What is the IUPAC name of [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite?
The IUPAC name of [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite (CID 144935216) is [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite.
What is the SMILES notation for [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite?
The canonical SMILES for [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite is C=C/C=C(\C=C)C(NSI)c1ccc(Cl)cc1.
What is the InChIKey of [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite?
The InChIKey is SBKWBMGEQVMETM-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H13ClINS/c1-3-5-10(4-2)13(16-17-15)11-6-8-12(14)9-7-11/h3-9,13,16H,1-2H2/b10-5+.
What are the key properties of [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite?
[[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite has a molecular weight of 377.68 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E)-1-(4-chlorophenyl)-2-ethenylpenta-2,4-dienyl]amino] thiohypoiodite is sourced from PubChem (CID 144935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).