1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole

C16H21ClN2S — CID 21415296

IUPAC1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
SMILESCCCCCC(Cn1ccnc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-2-3-4-5-16(12-19-11-10-18-13-19)20-15-8-6-14(17)7-9-15/h6-11,13,16H,2-5,12H2,1H3
InChIKeyIZGLJYJPDNWZBZ-UHFFFAOYSA-N
MW308.88 g/mol
LogP5.28
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole

1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole (PubChem CID 21415296) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
PubChem CID21415296
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
SMILESCCCCCC(Cn1ccnc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-2-3-4-5-16(12-19-11-10-18-13-19)20-15-8-6-14(17)7-9-15/h6-11,13,16H,2-5,12H2,1H3
InChIKeyIZGLJYJPDNWZBZ-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.88
LogP ≤ 55.28
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-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-(2-propylsulfanyldecyl)imidazole
CID 21397909
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
CID 173353595
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[4-(4-chlorophenyl)sulfanyl-6-cyclohexylhexyl]imidazole
CID 21415325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole (CID 21415296) is 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole is CCCCCC(Cn1ccnc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole?
The InChIKey is IZGLJYJPDNWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-2-3-4-5-16(12-19-11-10-18-13-19)20-15-8-6-14(17)7-9-15/h6-11,13,16H,2-5,12H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole?
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole has a molecular weight of 308.88 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole is sourced from PubChem (CID 21415296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).