2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial

C8H9F2NS — CID 123761613

IUPAC2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=CC1F
InChIInChI=1S/C8H9F2NS/c9-5-1-2-6(7(10)3-5)8(11)4-12/h3-4,6-7,11H,1-2H2/b11-8+
InChIKeyOXHCYXBZERQTGN-DHZHZOJOSA-N
MW189.23 g/mol
LogP2.61
Rot. Bonds2

About 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123761613) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123761613
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=CC1F
InChIInChI=1S/C8H9F2NS/c9-5-1-2-6(7(10)3-5)8(11)4-12/h3-4,6-7,11H,1-2H2/b11-8+
InChIKeyOXHCYXBZERQTGN-DHZHZOJOSA-N
XLogP2.61
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123761613) is 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(F)=CC1F.
What is the InChIKey of 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is OXHCYXBZERQTGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H9F2NS/c9-5-1-2-6(7(10)3-5)8(11)4-12/h3-4,6-7,11H,1-2H2/b11-8+.
What are the key properties of 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial?
2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 189.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123761613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).