2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

C8H9ClFNS — CID 123919310

IUPAC2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC=C(Cl)C1F
InChIInChI=1S/C8H9ClFNS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h3-5,8,11H,1-2H2/b11-7+
InChIKeyWLXDTWBIKPMNJX-YRNVUSSQSA-N
MW205.69 g/mol
LogP2.88
Rot. Bonds2

About 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123919310) has the molecular formula C8H9ClFNS and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123919310
Molecular FormulaC8H9ClFNS
Molecular Weight205.69 g/mol
Exact Mass205.01
IUPAC Name2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC=C(Cl)C1F
InChIInChI=1S/C8H9ClFNS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h3-5,8,11H,1-2H2/b11-7+
InChIKeyWLXDTWBIKPMNJX-YRNVUSSQSA-N
XLogP2.88
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 52.88
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-[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-(3-Chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123238855
2-(5,6-Difluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123307784
2-(4-Fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123348970
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-Imino-2-[5-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123665931
2-[5-Chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695308
2-[3-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695743
2-(5-Chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123713523
2-(2,4-Difluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123761613

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123919310) is 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CCC=C(Cl)C1F.
What is the InChIKey of 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is WLXDTWBIKPMNJX-YRNVUSSQSA-N. The full InChI is InChI=1S/C8H9ClFNS/c9-6-3-1-2-5(8(6)10)7(11)4-12/h3-5,8,11H,1-2H2/b11-7+.
What are the key properties of 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 205.69 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123919310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).