2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial

C9H11Cl2NS — CID 123367886

IUPAC2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(Cl)=C(C)C(Cl)C1
InChIInChI=1S/C9H11Cl2NS/c1-5-7(10)2-6(3-8(5)11)9(12)4-13/h4,6-7,12H,2-3H2,1H3/b12-9+
InChIKeyZUJHJEDLJIOPPS-FMIVXFBMSA-N
MW236.17 g/mol
LogP3.54
Rot. Bonds2

About 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial

2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123367886) has the molecular formula C9H11Cl2NS and a molecular weight of 236.17 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123367886
Molecular FormulaC9H11Cl2NS
Molecular Weight236.17 g/mol
Exact Mass235.00
IUPAC Name2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC(Cl)=C(C)C(Cl)C1
InChIInChI=1S/C9H11Cl2NS/c1-5-7(10)2-6(3-8(5)11)9(12)4-13/h4,6-7,12H,2-3H2,1H3/b12-9+
InChIKeyZUJHJEDLJIOPPS-FMIVXFBMSA-N
XLogP3.54
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 53.54
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-[3-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123584907
2-[5-Chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695308
2-[4-Chloro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123816368
2-(3,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123316075
2-(4,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123441398
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
2-Imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial
CID 123911831

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial (CID 123367886) is 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CC(Cl)=C(C)C(Cl)C1.
What is the InChIKey of 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is ZUJHJEDLJIOPPS-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H11Cl2NS/c1-5-7(10)2-6(3-8(5)11)9(12)4-13/h4,6-7,12H,2-3H2,1H3/b12-9+.
What are the key properties of 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 236.17 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).