4-(3-imidazol-1-ylpropylsulfanyl)phenol

C12H14N2OS — CID 61492843

IUPAC4-(3-imidazol-1-ylpropylsulfanyl)phenol
SMILESOc1ccc(SCCCn2ccnc2)cc1
InChIInChI=1S/C12H14N2OS/c15-11-2-4-12(5-3-11)16-9-1-7-14-8-6-13-10-14/h2-6,8,10,15H,1,7,9H2
InChIKeyZDWOVNPTSSJBLX-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.77
Rot. Bonds5

About 4-(3-imidazol-1-ylpropylsulfanyl)phenol

4-(3-imidazol-1-ylpropylsulfanyl)phenol (PubChem CID 61492843) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylsulfanyl)phenol.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylsulfanyl)phenol
PubChem CID61492843
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-(3-imidazol-1-ylpropylsulfanyl)phenol
SMILESOc1ccc(SCCCn2ccnc2)cc1
InChIInChI=1S/C12H14N2OS/c15-11-2-4-12(5-3-11)16-9-1-7-14-8-6-13-10-14/h2-6,8,10,15H,1,7,9H2
InChIKeyZDWOVNPTSSJBLX-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.77
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 4-(3-imidazol-1-ylpropylsulfanyl)phenol?
The IUPAC name of 4-(3-imidazol-1-ylpropylsulfanyl)phenol (CID 61492843) is 4-(3-imidazol-1-ylpropylsulfanyl)phenol.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylsulfanyl)phenol?
The canonical SMILES for 4-(3-imidazol-1-ylpropylsulfanyl)phenol is Oc1ccc(SCCCn2ccnc2)cc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylsulfanyl)phenol?
The InChIKey is ZDWOVNPTSSJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-11-2-4-12(5-3-11)16-9-1-7-14-8-6-13-10-14/h2-6,8,10,15H,1,7,9H2.
What are the key properties of 4-(3-imidazol-1-ylpropylsulfanyl)phenol?
4-(3-imidazol-1-ylpropylsulfanyl)phenol has a molecular weight of 234.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylsulfanyl)phenol is sourced from PubChem (CID 61492843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).