[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide

C9H17IN2S — CID 88812386

IUPAC[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide
SMILESC=CCN/C(=[NH+]/CC=C)SCC.[I-]
InChIInChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H
InChIKeyPDZSPRVBCVFAQG-UHFFFAOYSA-N
MW312.22 g/mol
LogP-2.86
Rot. Bonds5

About [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide

[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide (PubChem CID 88812386) has the molecular formula C9H17IN2S and a molecular weight of 312.22 g/mol. Its IUPAC name is [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide.

Molecular Properties

Compound Name[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide
PubChem CID88812386
Molecular FormulaC9H17IN2S
Molecular Weight312.22 g/mol
Exact Mass312.02
IUPAC Name[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide
SMILESC=CCN/C(=[NH+]/CC=C)SCC.[I-]
InChIInChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H
InChIKeyPDZSPRVBCVFAQG-UHFFFAOYSA-N
XLogP-2.86
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide?
The IUPAC name of [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide (CID 88812386) is [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide.
What is the SMILES notation for [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide?
The canonical SMILES for [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide is C=CCN/C(=[NH+]/CC=C)SCC.[I-].
What is the InChIKey of [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide?
The InChIKey is PDZSPRVBCVFAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.HI/c1-4-7-10-9(12-6-3)11-8-5-2;/h4-5H,1-2,6-8H2,3H3,(H,10,11);1H.
What are the key properties of [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide?
[ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide has a molecular weight of 312.22 g/mol, XLogP of -2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide is sourced from PubChem (CID 88812386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).