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

C16H19ClN2OS2 — CID 88823725

IUPACS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
SMILESCCCC(S)C(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2OS2/c1-2-3-14(21)16(20)22-15(10-19-9-8-18-11-19)12-4-6-13(17)7-5-12/h4-9,11,14-15,21H,2-3,10H2,1H3
InChIKeyAVPAPPMBTPLOON-UHFFFAOYSA-N
MW354.93 g/mol
LogP4.64
Rot. Bonds7

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

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate (PubChem CID 88823725) has the molecular formula C16H19ClN2OS2 and a molecular weight of 354.93 g/mol. Its IUPAC name is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate.

Molecular Properties

Compound NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
PubChem CID88823725
Molecular FormulaC16H19ClN2OS2
Molecular Weight354.93 g/mol
Exact Mass354.06
IUPAC NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
SMILESCCCC(S)C(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2OS2/c1-2-3-14(21)16(20)22-15(10-19-9-8-18-11-19)12-4-6-13(17)7-5-12/h4-9,11,14-15,21H,2-3,10H2,1H3
InChIKeyAVPAPPMBTPLOON-UHFFFAOYSA-N
XLogP4.64
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
[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-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 54050491
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
CID 21422331
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate?
The IUPAC name of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate (CID 88823725) is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate.
What is the SMILES notation for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate?
The canonical SMILES for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate is CCCC(S)C(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate?
The InChIKey is AVPAPPMBTPLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS2/c1-2-3-14(21)16(20)22-15(10-19-9-8-18-11-19)12-4-6-13(17)7-5-12/h4-9,11,14-15,21H,2-3,10H2,1H3.
What are the key properties of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate?
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate has a molecular weight of 354.93 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate is sourced from PubChem (CID 88823725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).