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

C9H12ClNS — CID 123683660

IUPAC2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(C)=C(Cl)C1
InChIInChI=1S/C9H12ClNS/c1-6-2-3-7(4-8(6)10)9(11)5-12/h5,7,11H,2-4H2,1H3/b11-9+
InChIKeyFEBCAJTWICOLJH-PKNBQFBNSA-N
MW201.72 g/mol
LogP3.32
Rot. Bonds2

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

2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial (PubChem CID 123683660) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial.

Molecular Properties

Compound Name2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
PubChem CID123683660
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(C)=C(Cl)C1
InChIInChI=1S/C9H12ClNS/c1-6-2-3-7(4-8(6)10)9(11)5-12/h5,7,11H,2-4H2,1H3/b11-9+
InChIKeyFEBCAJTWICOLJH-PKNBQFBNSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.32
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-(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-[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
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-(3,4-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123814628

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The IUPAC name of 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial (CID 123683660) is 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial.
What is the SMILES notation for 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The canonical SMILES for 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(C)=C(Cl)C1.
What is the InChIKey of 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
The InChIKey is FEBCAJTWICOLJH-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-6-2-3-7(4-8(6)10)9(11)5-12/h5,7,11H,2-4H2,1H3/b11-9+.
What are the key properties of 2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial?
2-(3-chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial has a molecular weight of 201.72 g/mol, XLogP of 3.32, 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-methylcyclohex-3-en-1-yl)-2-iminoethanethial is sourced from PubChem (CID 123683660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).