O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

C18H22Cl2N2OS2 — CID 88824541

IUPACO-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESCCCCCCOC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-12-23-18(24)25-16(14-6-8-15(19)9-7-14)17(20)22-11-10-21-13-22/h6-11,13,16-17H,2-5,12H2,1H3
InChIKeyVNJWYHUNJABYNJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.63
Rot. Bonds9

About O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (PubChem CID 88824541) has the molecular formula C18H22Cl2N2OS2 and a molecular weight of 417.43 g/mol. Its IUPAC name is O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
PubChem CID88824541
Molecular FormulaC18H22Cl2N2OS2
Molecular Weight417.43 g/mol
Exact Mass416.06
IUPAC NameO-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESCCCCCCOC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-12-23-18(24)25-16(14-6-8-15(19)9-7-14)17(20)22-11-10-21-13-22/h6-11,13,16-17H,2-5,12H2,1H3
InChIKeyVNJWYHUNJABYNJ-UHFFFAOYSA-N
XLogP6.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344

Frequently Asked Questions

What is the IUPAC name of O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The IUPAC name of O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (CID 88824541) is O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.
What is the SMILES notation for O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The canonical SMILES for O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is CCCCCCOC(=S)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.
What is the InChIKey of O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The InChIKey is VNJWYHUNJABYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-12-23-18(24)25-16(14-6-8-15(19)9-7-14)17(20)22-11-10-21-13-22/h6-11,13,16-17H,2-5,12H2,1H3.
What are the key properties of O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate has a molecular weight of 417.43 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is sourced from PubChem (CID 88824541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).