2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial

C9H6F3NS — CID 123256777

IUPAC2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial
SMILES[H]/N=C(\C=S)C1C=C(C(F)(F)F)C#CC1
InChIInChI=1S/C9H6F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h4-6,13H,2H2/b13-8+
InChIKeyFTPGWMWJZQAQNV-MDWZMJQESA-N
MW217.22 g/mol
LogP2.52
Rot. Bonds2

About 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial

2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial (PubChem CID 123256777) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial.

Molecular Properties

Compound Name2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial
PubChem CID123256777
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial
SMILES[H]/N=C(\C=S)C1C=C(C(F)(F)F)C#CC1
InChIInChI=1S/C9H6F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h4-6,13H,2H2/b13-8+
InChIKeyFTPGWMWJZQAQNV-MDWZMJQESA-N
XLogP2.52
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial?
The IUPAC name of 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial (CID 123256777) is 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial.
What is the SMILES notation for 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial?
The canonical SMILES for 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial is [H]/N=C(\C=S)C1C=C(C(F)(F)F)C#CC1.
What is the InChIKey of 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial?
The InChIKey is FTPGWMWJZQAQNV-MDWZMJQESA-N. The full InChI is InChI=1S/C9H6F3NS/c10-9(11,12)7-3-1-2-6(4-7)8(13)5-14/h4-6,13H,2H2/b13-8+.
What are the key properties of 2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial?
2-imino-2-[3-(trifluoromethyl)cyclohex-2-en-4-yn-1-yl]ethanethial has a molecular weight of 217.22 g/mol, XLogP of 2.52, 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-2-en-4-yn-1-yl]ethanethial is sourced from PubChem (CID 123256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).