Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride

C₆H₁₂ClNOS — CID 146049742

About Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride

Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride (PubChem CID 146049742) has the molecular formula C₆H₁₂ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride.

Molecular Properties

• Compound Name: Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
• PubChem CID: 146049742
• Molecular Formula: C₆H₁₂ClNOS
• Molecular Weight: 181.69 g/mol
• Exact Mass: 181.03
• IUPAC Name: imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
• SMILES: Cl.[H]N=S(C)(=O)CCCC#C
• InChI: InChI=1S/C6H11NOS.ClH/c1-3-4-5-6-9(2,7)8;/h1,7H,4-6H2,2H3;1H
• InChIKey: PZBKRWWAWGCHEK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 40.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.69
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?

The IUPAC name of Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride (CID 146049742) is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride.

What is the SMILES notation for Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?

The canonical SMILES for Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride is Cl.[H]N=S(C)(=O)CCCC#C.

What is the InChIKey of Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?

The InChIKey is PZBKRWWAWGCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS.ClH/c1-3-4-5-6-9(2,7)8;/h1,7H,4-6H2,2H3;1H.

What are the key properties of Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?

Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride has a molecular weight of 181.69 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride is sourced from PubChem (CID 146049742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146049742 — identifiers, structure, computed properties (public domain)

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