[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium

C₈H₁₄NS+ — CID 143546861

About [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium

[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium (PubChem CID 143546861) has the molecular formula C₈H₁₄NS+ and a molecular weight of 156.27 g/mol. Its IUPAC name is [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium.

Molecular Properties

• Compound Name: [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
• PubChem CID: 143546861
• Molecular Formula: C₈H₁₄NS+
• Molecular Weight: 156.27 g/mol
• Exact Mass: 156.08
• IUPAC Name: [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium
• SMILES: C=C/C(C)=C\C=[NH+]\CCS
• InChI: InChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/p+1/b8-4-,9-5+
• InChIKey: GRSNLAGEHXKWSU-MVTUOISNSA-O
• XLogP: 0.20
• TPSA: 13.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.27
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?

The IUPAC name of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium (CID 143546861) is [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium.

What is the SMILES notation for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?

The canonical SMILES for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium is C=C/C(C)=C\C=[NH+]\CCS.

What is the InChIKey of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?

The InChIKey is GRSNLAGEHXKWSU-MVTUOISNSA-O. The full InChI is InChI=1S/C8H13NS/c1-3-8(2)4-5-9-6-7-10/h3-5,10H,1,6-7H2,2H3/p+1/b8-4-,9-5+.

What are the key properties of [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium?

[(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium has a molecular weight of 156.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-3-methylpenta-2,4-dienylidene]-(2-sulfanylethyl)azanium is sourced from PubChem (CID 143546861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143546861 — identifiers, structure, computed properties (public domain)

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