2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial

C9H10F3NS — CID 123147005

IUPAC2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
SMILES[H]/N=C(\C=S)C1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C9H10F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h3,5-6,13H,1-2,4H2/b13-8+
InChIKeyVDTASHAROZTRCL-MDWZMJQESA-N
MW221.25 g/mol
LogP3.29
Rot. Bonds2

About 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial

2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial (PubChem CID 123147005) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial.

Molecular Properties

Compound Name2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
PubChem CID123147005
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
SMILES[H]/N=C(\C=S)C1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C9H10F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h3,5-6,13H,1-2,4H2/b13-8+
InChIKeyVDTASHAROZTRCL-MDWZMJQESA-N
XLogP3.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.29
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-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
CID 123149871
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-[5-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123202653
2-[4-Fluoro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123235564
2-Imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial
CID 123256777
2-[3-Fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123280269
2-(5,6-Difluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123307784
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

Frequently Asked Questions

What is the IUPAC name of 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial?
The IUPAC name of 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial (CID 123147005) is 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial.
What is the SMILES notation for 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial?
The canonical SMILES for 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial is [H]/N=C(\C=S)C1CCC=C(C(F)(F)F)C1.
What is the InChIKey of 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial?
The InChIKey is VDTASHAROZTRCL-MDWZMJQESA-N. The full InChI is InChI=1S/C9H10F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h3,5-6,13H,1-2,4H2/b13-8+.
What are the key properties of 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial?
2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial has a molecular weight of 221.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial is sourced from PubChem (CID 123147005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).