2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial

C8H9Cl2NS — CID 123316075

IUPAC2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(Cl)=CC(Cl)C1
InChIInChI=1S/C8H9Cl2NS/c9-6-1-5(8(11)4-12)2-7(10)3-6/h3-6,11H,1-2H2/b11-8+
InChIKeyJQSFZGHSPFXGHU-DHZHZOJOSA-N
MW222.14 g/mol
LogP3.15
Rot. Bonds2

About 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial

2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123316075) has the molecular formula C8H9Cl2NS and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123316075
Molecular FormulaC8H9Cl2NS
Molecular Weight222.14 g/mol
Exact Mass220.98
IUPAC Name2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(Cl)=CC(Cl)C1
InChIInChI=1S/C8H9Cl2NS/c9-6-1-5(8(11)4-12)2-7(10)3-6/h3-6,11H,1-2H2/b11-8+
InChIKeyJQSFZGHSPFXGHU-DHZHZOJOSA-N
XLogP3.15
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(3-Chloro-4-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123238855
2-[4-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123473065
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-(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
1-(4-Chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione
CID 123237593
2-(3,5-Dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
CID 123367886
2-(4,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123441398

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial (CID 123316075) is 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CC(Cl)=CC(Cl)C1.
What is the InChIKey of 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is JQSFZGHSPFXGHU-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H9Cl2NS/c9-6-1-5(8(11)4-12)2-7(10)3-6/h3-6,11H,1-2H2/b11-8+.
What are the key properties of 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial?
2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 222.14 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorocyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123316075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).