2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

C₈H₉ClFNS — CID 123238855

About 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123238855) has the molecular formula C₈H₉ClFNS and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
• PubChem CID: 123238855
• Molecular Formula: C₈H₉ClFNS
• Molecular Weight: 205.69 g/mol
• Exact Mass: 205.01
• IUPAC Name: 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
• SMILES: [H]/N=C(\C=S)C1CCC(F)=C(Cl)C1
• InChI: InChI=1S/C8H9ClFNS/c9-6-3-5(8(11)4-12)1-2-7(6)10/h4-5,11H,1-3H2/b11-8+
• InChIKey: AYTXAIBWBHGLCB-DHZHZOJOSA-N
• XLogP: 3.23
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?

The IUPAC name of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123238855) is 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.

What is the SMILES notation for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?

The canonical SMILES for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(F)=C(Cl)C1.

What is the InChIKey of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?

The InChIKey is AYTXAIBWBHGLCB-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H9ClFNS/c9-6-3-5(8(11)4-12)1-2-7(6)10/h4-5,11H,1-3H2/b11-8+.

What are the key properties of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?

2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 205.69 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123238855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123238855 — identifiers, structure, computed properties (public domain)

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