3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene

C₉H₁₁NS — CID 118562807

About 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene

3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene (PubChem CID 118562807) has the molecular formula C₉H₁₁NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene.

Molecular Properties

• Compound Name: 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene
• PubChem CID: 118562807
• Molecular Formula: C₉H₁₁NS
• Molecular Weight: 165.26 g/mol
• Exact Mass: 165.06
• IUPAC Name: 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene
• SMILES: CC/C=C/C1C=C(N=C=S)C1
• InChI: InChI=1S/C9H11NS/c1-2-3-4-8-5-9(6-8)10-7-11/h3-5,8H,2,6H2,1H3/b4-3+
• InChIKey: PWYRNKKQCAREMC-ONEGZZNKSA-N
• XLogP: 2.96
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.26
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene?

The IUPAC name of 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene (CID 118562807) is 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene.

What is the SMILES notation for 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene?

The canonical SMILES for 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene is CC/C=C/C1C=C(N=C=S)C1.

What is the InChIKey of 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene?

The InChIKey is PWYRNKKQCAREMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-3-4-8-5-9(6-8)10-7-11/h3-5,8H,2,6H2,1H3/b4-3+.

What are the key properties of 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene?

3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene has a molecular weight of 165.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-1-enyl]-1-isothiocyanatocyclobutene is sourced from PubChem (CID 118562807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118562807 — identifiers, structure, computed properties (public domain)

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