1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole

C15H18Cl2N2S2 — CID 54038538

IUPAC1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
SMILESCCCSCC(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2S2/c1-2-7-20-10-13(9-19-6-5-18-11-19)21-12-3-4-14(16)15(17)8-12/h3-6,8,11,13H,2,7,9-10H2,1H3
InChIKeyLKROLGATTRAKPG-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.49
Rot. Bonds8

About 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole

1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole (PubChem CID 54038538) has the molecular formula C15H18Cl2N2S2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
PubChem CID54038538
Molecular FormulaC15H18Cl2N2S2
Molecular Weight361.36 g/mol
Exact Mass360.03
IUPAC Name1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
SMILESCCCSCC(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2S2/c1-2-7-20-10-13(9-19-6-5-18-11-19)21-12-3-4-14(16)15(17)8-12/h3-6,8,11,13H,2,7,9-10H2,1H3
InChIKeyLKROLGATTRAKPG-UHFFFAOYSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.49
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-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2,3-bis[(2,4-dichlorophenyl)sulfanyl]propyl]imidazole
CID 21423702
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409
1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54183538
1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole
CID 54303602
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole (CID 54038538) is 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole is CCCSCC(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole?
The InChIKey is LKROLGATTRAKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2S2/c1-2-7-20-10-13(9-19-6-5-18-11-19)21-12-3-4-14(16)15(17)8-12/h3-6,8,11,13H,2,7,9-10H2,1H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole?
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole has a molecular weight of 361.36 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole is sourced from PubChem (CID 54038538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).