2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial

C8H8Cl3NS — CID 123911831

IUPAC2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial
SMILES[H]/N=C(\C=S)C1CC=C(Cl)C(Cl)C1Cl
InChIInChI=1S/C8H8Cl3NS/c9-5-2-1-4(6(12)3-13)7(10)8(5)11/h2-4,7-8,12H,1H2/b12-6+
InChIKeyRSEMZVRUXJSRNS-WUXMJOGZSA-N
MW256.59 g/mol
LogP3.36
Rot. Bonds2

About 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial

2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial (PubChem CID 123911831) has the molecular formula C8H8Cl3NS and a molecular weight of 256.59 g/mol. Its IUPAC name is 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial.

Molecular Properties

Compound Name2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial
PubChem CID123911831
Molecular FormulaC8H8Cl3NS
Molecular Weight256.59 g/mol
Exact Mass254.94
IUPAC Name2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial
SMILES[H]/N=C(\C=S)C1CC=C(Cl)C(Cl)C1Cl
InChIInChI=1S/C8H8Cl3NS/c9-5-2-1-4(6(12)3-13)7(10)8(5)11/h2-4,7-8,12H,1H2/b12-6+
InChIKeyRSEMZVRUXJSRNS-WUXMJOGZSA-N
XLogP3.36
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.59
LogP ≤ 53.36
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-[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-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123316075
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-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial?
The IUPAC name of 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial (CID 123911831) is 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial.
What is the SMILES notation for 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial?
The canonical SMILES for 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial is [H]/N=C(\C=S)C1CC=C(Cl)C(Cl)C1Cl.
What is the InChIKey of 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial?
The InChIKey is RSEMZVRUXJSRNS-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H8Cl3NS/c9-5-2-1-4(6(12)3-13)7(10)8(5)11/h2-4,7-8,12H,1H2/b12-6+.
What are the key properties of 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial?
2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial has a molecular weight of 256.59 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial is sourced from PubChem (CID 123911831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).