1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole

C19H27ClN2S2 — CID 54114920

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
SMILESCCCCCCSCC(Cn1ccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2S2/c1-2-3-4-5-12-23-15-19(13-22-11-10-21-16-22)24-14-17-6-8-18(20)9-7-17/h6-11,16,19H,2-5,12-15H2,1H3
InChIKeyNJRFQIZKYCZMKP-UHFFFAOYSA-N
MW383.03 g/mol
LogP6.15
Rot. Bonds12

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole

1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole (PubChem CID 54114920) has the molecular formula C19H27ClN2S2 and a molecular weight of 383.03 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
PubChem CID54114920
Molecular FormulaC19H27ClN2S2
Molecular Weight383.03 g/mol
Exact Mass382.13
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
SMILESCCCCCCSCC(Cn1ccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2S2/c1-2-3-4-5-12-23-15-19(13-22-11-10-21-16-22)24-14-17-6-8-18(20)9-7-17/h6-11,16,19H,2-5,12-15H2,1H3
InChIKeyNJRFQIZKYCZMKP-UHFFFAOYSA-N
XLogP6.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.03
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21415254

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole (CID 54114920) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole is CCCCCCSCC(Cn1ccnc1)SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole?
The InChIKey is NJRFQIZKYCZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2S2/c1-2-3-4-5-12-23-15-19(13-22-11-10-21-16-22)24-14-17-6-8-18(20)9-7-17/h6-11,16,19H,2-5,12-15H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole?
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole has a molecular weight of 383.03 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole is sourced from PubChem (CID 54114920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).