2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

C8H9ClFNS — CID 123238855

IUPAC2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=C(Cl)C1
InChIInChI=1S/C8H9ClFNS/c9-6-3-5(8(11)4-12)1-2-7(6)10/h4-5,11H,1-3H2/b11-8+
InChIKeyAYTXAIBWBHGLCB-DHZHZOJOSA-N
MW205.69 g/mol
LogP3.23
Rot. Bonds2

About 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123238855) has the molecular formula C8H9ClFNS and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123238855
Molecular FormulaC8H9ClFNS
Molecular Weight205.69 g/mol
Exact Mass205.01
IUPAC Name2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=C(Cl)C1
InChIInChI=1S/C8H9ClFNS/c9-6-3-5(8(11)4-12)1-2-7(6)10/h4-5,11H,1-3H2/b11-8+
InChIKeyAYTXAIBWBHGLCB-DHZHZOJOSA-N
XLogP3.23
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 ≤ 53.23
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-[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-[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-[4-Chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123816368
2-(3-Chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123919310
2-(4-Chlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123183372
2-(3-Chlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123192467
2-(3,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123316075
2-(3,5-Dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
CID 123367886
2-(3-Chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
CID 123683660
2-(3,4-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123814628

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123238855) is 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(F)=C(Cl)C1.
What is the InChIKey of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is AYTXAIBWBHGLCB-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H9ClFNS/c9-6-3-5(8(11)4-12)1-2-7(6)10/h4-5,11H,1-3H2/b11-8+.
What are the key properties of 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial?
2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 205.69 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123238855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).