1-butyl-2-(4-chlorophenyl)sulfanylimidazole

C13H15ClN2S — CID 15077490

IUPAC1-butyl-2-(4-chlorophenyl)sulfanylimidazole
SMILESCCCCn1ccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2S/c1-2-3-9-16-10-8-15-13(16)17-12-6-4-11(14)5-7-12/h4-8,10H,2-3,9H2,1H3
InChIKeyXDEQERTYYYBFAL-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.49
Rot. Bonds5

About 1-butyl-2-(4-chlorophenyl)sulfanylimidazole

1-butyl-2-(4-chlorophenyl)sulfanylimidazole (PubChem CID 15077490) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 1-butyl-2-(4-chlorophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-butyl-2-(4-chlorophenyl)sulfanylimidazole
PubChem CID15077490
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name1-butyl-2-(4-chlorophenyl)sulfanylimidazole
SMILESCCCCn1ccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2S/c1-2-3-9-16-10-8-15-13(16)17-12-6-4-11(14)5-7-12/h4-8,10H,2-3,9H2,1H3
InChIKeyXDEQERTYYYBFAL-UHFFFAOYSA-N
XLogP4.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Chlorophenyl)sulfanylethyl]imidazole
CID 762587
1-[4-(4-Chlorophenyl)sulfanylbutyl]imidazole
CID 2922879
1-(4-Phenylsulfanylbutyl)imidazole
CID 58580494
1-[2-(4-Chlorophenyl)sulfanylethyl]-2-methyl-5-nitroimidazole
CID 85838762
5-chloro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
CID 15077495
N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-1-methylimidazole-4-sulfonamide
CID 2821598
Cambridge id 7017928
CID 2924106
1-[1,1,2,2-Tetrafluoro-2-(4-chlorophenylthio)ethyl]-1H-imidazole
CID 130318736
2-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazole
CID 4550698
Cambridge id 7011415
CID 5151069
1-Methyl-2-phenylsulfanyl-1H-imidazole
CID 10241768
1H-Imidazole, 1-(methoxymethyl)-2-(phenylthio)-
CID 11020414

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-chlorophenyl)sulfanylimidazole?
The IUPAC name of 1-butyl-2-(4-chlorophenyl)sulfanylimidazole (CID 15077490) is 1-butyl-2-(4-chlorophenyl)sulfanylimidazole.
What is the SMILES notation for 1-butyl-2-(4-chlorophenyl)sulfanylimidazole?
The canonical SMILES for 1-butyl-2-(4-chlorophenyl)sulfanylimidazole is CCCCn1ccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-2-(4-chlorophenyl)sulfanylimidazole?
The InChIKey is XDEQERTYYYBFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-2-3-9-16-10-8-15-13(16)17-12-6-4-11(14)5-7-12/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 1-butyl-2-(4-chlorophenyl)sulfanylimidazole?
1-butyl-2-(4-chlorophenyl)sulfanylimidazole has a molecular weight of 266.80 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-chlorophenyl)sulfanylimidazole is sourced from PubChem (CID 15077490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).