2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

C9H9ClF3NS — CID 123695308

IUPAC2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(C(F)(F)F)=CC(Cl)C1
InChIInChI=1S/C9H9ClF3NS/c10-7-2-5(8(14)4-15)1-6(3-7)9(11,12)13/h3-5,7,14H,1-2H2/b14-8+
InChIKeyFLGAGIMAOYCVHS-RIYZIHGNSA-N
MW255.69 g/mol
LogP3.51
Rot. Bonds2

About 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (PubChem CID 123695308) has the molecular formula C9H9ClF3NS and a molecular weight of 255.69 g/mol. Its IUPAC name is 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.

Molecular Properties

Compound Name2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
PubChem CID123695308
Molecular FormulaC9H9ClF3NS
Molecular Weight255.69 g/mol
Exact Mass255.01
IUPAC Name2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(C(F)(F)F)=CC(Cl)C1
InChIInChI=1S/C9H9ClF3NS/c10-7-2-5(8(14)4-15)1-6(3-7)9(11,12)13/h3-5,7,14H,1-2H2/b14-8+
InChIKeyFLGAGIMAOYCVHS-RIYZIHGNSA-N
XLogP3.51
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[5,6-Difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123181672
2-[5-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123202653
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-[3-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123584907
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
2-[6-Fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123700057
2-(5-Chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123713523

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The IUPAC name of 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (CID 123695308) is 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.
What is the SMILES notation for 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The canonical SMILES for 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is [H]/N=C(\C=S)C1CC(C(F)(F)F)=CC(Cl)C1.
What is the InChIKey of 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The InChIKey is FLGAGIMAOYCVHS-RIYZIHGNSA-N. The full InChI is InChI=1S/C9H9ClF3NS/c10-7-2-5(8(14)4-15)1-6(3-7)9(11,12)13/h3-5,7,14H,1-2H2/b14-8+.
What are the key properties of 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial has a molecular weight of 255.69 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is sourced from PubChem (CID 123695308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).