2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial

C8H9F2NS — CID 123307784

IUPAC2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC=CC(F)C1F
InChIInChI=1S/C8H9F2NS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h1,3-6,8,11H,2H2/b11-7+
InChIKeyQUFIQBFPKBTKCN-YRNVUSSQSA-N
MW189.23 g/mol
LogP2.26
Rot. Bonds2

About 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123307784) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123307784
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC=CC(F)C1F
InChIInChI=1S/C8H9F2NS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h1,3-6,8,11H,2H2/b11-7+
InChIKeyQUFIQBFPKBTKCN-YRNVUSSQSA-N
XLogP2.26
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123147005
2-[6-Fluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123151686
2-Imino-2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123174635
2-[6-Fluoro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123181089
2-[5,6-Difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123181672
2-[4-Fluoro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123235564
2-(4-Fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123348970
2-[2-Fluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123411086
2-[4-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123473065
2-Imino-2-[5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123665931
2-[5-Fluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123675311
2-[3-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695743

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123307784) is 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CC=CC(F)C1F.
What is the InChIKey of 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is QUFIQBFPKBTKCN-YRNVUSSQSA-N. The full InChI is InChI=1S/C8H9F2NS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h1,3-6,8,11H,2H2/b11-7+.
What are the key properties of 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 189.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123307784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).