1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol

C16H20Cl2N2OS — CID 3010599

IUPAC1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
SMILESCCCCSCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N2OS/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18/h4-7,9,12,21H,2-3,8,10-11H2,1H3
InChIKeyYIPZNAPQHCWVBO-UHFFFAOYSA-N
MW359.32 g/mol
LogP4.61
Rot. Bonds8

About 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol

1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol (PubChem CID 3010599) has the molecular formula C16H20Cl2N2OS and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
PubChem CID3010599
Molecular FormulaC16H20Cl2N2OS
Molecular Weight359.32 g/mol
Exact Mass358.07
IUPAC Name1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
SMILESCCCCSCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N2OS/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18/h4-7,9,12,21H,2-3,8,10-11H2,1H3
InChIKeyYIPZNAPQHCWVBO-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol?
The IUPAC name of 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol (CID 3010599) is 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol is CCCCSCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol?
The InChIKey is YIPZNAPQHCWVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2OS/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18/h4-7,9,12,21H,2-3,8,10-11H2,1H3.
What are the key properties of 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol?
1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol has a molecular weight of 359.32 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol is sourced from PubChem (CID 3010599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).