2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole

C15H20N2OS — CID 47166851

IUPAC2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
SMILESCc1ccc(OCCCSc2nccn2C)cc1C
InChIInChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)18-9-4-10-19-15-16-7-8-17(15)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCGZAAIOZHSBXNC-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.60
Rot. Bonds6

About 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole

2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole (PubChem CID 47166851) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
PubChem CID47166851
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
SMILESCc1ccc(OCCCSc2nccn2C)cc1C
InChIInChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)18-9-4-10-19-15-16-7-8-17(15)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCGZAAIOZHSBXNC-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole (CID 47166851) is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole is Cc1ccc(OCCCSc2nccn2C)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole?
The InChIKey is CGZAAIOZHSBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)18-9-4-10-19-15-16-7-8-17(15)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole?
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole has a molecular weight of 276.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 47166851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).