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

C19H24Br2N2OS — CID 88825118

IUPACS-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
SMILESCCCCCCCC(=O)SC(c1ccc(Br)cc1)C(Br)n1ccnc1
InChIInChI=1S/C19H24Br2N2OS/c1-2-3-4-5-6-7-17(24)25-18(15-8-10-16(20)11-9-15)19(21)23-13-12-22-14-23/h8-14,18-19H,2-7H2,1H3
InChIKeyPTQPQEIKDXSLCL-UHFFFAOYSA-N
MW488.29 g/mol
LogP6.90
Rot. Bonds10

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

S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate (PubChem CID 88825118) has the molecular formula C19H24Br2N2OS and a molecular weight of 488.29 g/mol. Its IUPAC name is S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate.

Molecular Properties

Compound NameS-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
PubChem CID88825118
Molecular FormulaC19H24Br2N2OS
Molecular Weight488.29 g/mol
Exact Mass486.00
IUPAC NameS-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
SMILESCCCCCCCC(=O)SC(c1ccc(Br)cc1)C(Br)n1ccnc1
InChIInChI=1S/C19H24Br2N2OS/c1-2-3-4-5-6-7-17(24)25-18(15-8-10-16(20)11-9-15)19(21)23-13-12-22-14-23/h8-14,18-19H,2-7H2,1H3
InChIKeyPTQPQEIKDXSLCL-UHFFFAOYSA-N
XLogP6.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[1-bromo-2-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 70637186
1-[2-(4-bromophenyl)decyl]imidazole
CID 3006849
10-imidazol-1-yloctadecanoic acid
CID 86691655
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yltridecanoic acid
CID 69479791
1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one
CID 142779092
[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
CID 21320016
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
2-imidazol-1-yl-1-phenyldecan-1-one
CID 71385679

Frequently Asked Questions

What is the IUPAC name of S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate?
The IUPAC name of S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate (CID 88825118) is S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate.
What is the SMILES notation for S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate?
The canonical SMILES for S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate is CCCCCCCC(=O)SC(c1ccc(Br)cc1)C(Br)n1ccnc1.
What is the InChIKey of S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate?
The InChIKey is PTQPQEIKDXSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N2OS/c1-2-3-4-5-6-7-17(24)25-18(15-8-10-16(20)11-9-15)19(21)23-13-12-22-14-23/h8-14,18-19H,2-7H2,1H3.
What are the key properties of S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate?
S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate has a molecular weight of 488.29 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate is sourced from PubChem (CID 88825118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).