1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol

C15H20N2OS — CID 3057200

IUPAC1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol
SMILESCCCCSc1ccc(C(O)Cn2ccnc2)cc1
InChIInChI=1S/C15H20N2OS/c1-2-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16-12-17/h4-9,12,15,18H,2-3,10-11H2,1H3
InChIKeyKDMIKXZUASHLQZ-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol

1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol (PubChem CID 3057200) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol.

Molecular Properties

Compound Name1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol
PubChem CID3057200
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol
SMILESCCCCSc1ccc(C(O)Cn2ccnc2)cc1
InChIInChI=1S/C15H20N2OS/c1-2-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16-12-17/h4-9,12,15,18H,2-3,10-11H2,1H3
InChIKeyKDMIKXZUASHLQZ-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.51
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-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol?
The IUPAC name of 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol (CID 3057200) is 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol.
What is the SMILES notation for 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol?
The canonical SMILES for 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol is CCCCSc1ccc(C(O)Cn2ccnc2)cc1.
What is the InChIKey of 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol?
The InChIKey is KDMIKXZUASHLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16-12-17/h4-9,12,15,18H,2-3,10-11H2,1H3.
What are the key properties of 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol?
1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol has a molecular weight of 276.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanol is sourced from PubChem (CID 3057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).