S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate

C19H25ClN2OS — CID 21422336

IUPACS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
SMILESCCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2OS/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3
InChIKeyYZBGYUHFYVHNCD-UHFFFAOYSA-N
MW364.94 g/mol
LogP5.90
Rot. Bonds10

About S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate (PubChem CID 21422336) has the molecular formula C19H25ClN2OS and a molecular weight of 364.94 g/mol. Its IUPAC name is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate.

Molecular Properties

Compound NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
PubChem CID21422336
Molecular FormulaC19H25ClN2OS
Molecular Weight364.94 g/mol
Exact Mass364.14
IUPAC NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
SMILESCCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2OS/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3
InChIKeyYZBGYUHFYVHNCD-UHFFFAOYSA-N
XLogP5.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.94
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
CID 88823725
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
CID 88823753
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
CID 21422277
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate?
The IUPAC name of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate (CID 21422336) is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate.
What is the SMILES notation for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate?
The canonical SMILES for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate is CCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate?
The InChIKey is YZBGYUHFYVHNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2OS/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3.
What are the key properties of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate?
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate has a molecular weight of 364.94 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate is sourced from PubChem (CID 21422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).