2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

C9H9ClF3NS — CID 123816368

IUPAC2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(Cl)=C(C(F)(F)F)C1
InChIInChI=1S/C9H9ClF3NS/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+
InChIKeyBLUACPVWAALWLL-RIYZIHGNSA-N
MW255.69 g/mol
LogP3.86
Rot. Bonds2

About 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (PubChem CID 123816368) has the molecular formula C9H9ClF3NS and a molecular weight of 255.69 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
PubChem CID123816368
Molecular FormulaC9H9ClF3NS
Molecular Weight255.69 g/mol
Exact Mass255.01
IUPAC Name2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(Cl)=C(C(F)(F)F)C1
InChIInChI=1S/C9H9ClF3NS/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+
InChIKeyBLUACPVWAALWLL-RIYZIHGNSA-N
XLogP3.86
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 ≤ 53.86
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': '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-Imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
CID 123149871
2-Imino-2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123174635
2-[5-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123202653
2-(3-Chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123238855
2-[3-Fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123280269
2-[4-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123473065
2-[3,5-Difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123493263
2-[2,4-Difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123570951
2-[3-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123584907
2-[2,3-Difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123677663
2-[5-Chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695308

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (CID 123816368) is 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(Cl)=C(C(F)(F)F)C1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The InChIKey is BLUACPVWAALWLL-RIYZIHGNSA-N. The full InChI is InChI=1S/C9H9ClF3NS/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial has a molecular weight of 255.69 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is sourced from PubChem (CID 123816368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).