1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole

C19H26Cl2N2S — CID 21415321

IUPAC1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
SMILESCCCCCCC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2S/c1-2-3-4-5-6-18(9-11-23-12-10-22-15-23)24-14-16-7-8-17(20)13-19(16)21/h7-8,10,12-13,15,18H,2-6,9,11,14H2,1H3
InChIKeyACQCVMFATDJWHO-UHFFFAOYSA-N
MW385.40 g/mol
LogP6.85
Rot. Bonds11

About 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole

1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole (PubChem CID 21415321) has the molecular formula C19H26Cl2N2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole.

Molecular Properties

Compound Name1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
PubChem CID21415321
Molecular FormulaC19H26Cl2N2S
Molecular Weight385.40 g/mol
Exact Mass384.12
IUPAC Name1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
SMILESCCCCCCC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H26Cl2N2S/c1-2-3-4-5-6-18(9-11-23-12-10-22-15-23)24-14-16-7-8-17(20)13-19(16)21/h7-8,10,12-13,15,18H,2-6,9,11,14H2,1H3
InChIKeyACQCVMFATDJWHO-UHFFFAOYSA-N
XLogP6.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
CID 21415400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole?
The IUPAC name of 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole (CID 21415321) is 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole.
What is the SMILES notation for 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole?
The canonical SMILES for 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole is CCCCCCC(CCn1ccnc1)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole?
The InChIKey is ACQCVMFATDJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2S/c1-2-3-4-5-6-18(9-11-23-12-10-22-15-23)24-14-16-7-8-17(20)13-19(16)21/h7-8,10,12-13,15,18H,2-6,9,11,14H2,1H3.
What are the key properties of 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole?
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole has a molecular weight of 385.40 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole is sourced from PubChem (CID 21415321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).