1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole

C14H18N2OS — CID 47448835

IUPAC1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
SMILESCc1ccccc1OCCCSc1nccn1C
InChIInChI=1S/C14H18N2OS/c1-12-6-3-4-7-13(12)17-10-5-11-18-14-15-8-9-16(14)2/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyNFPUKXUXZVJZHM-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.29
Rot. Bonds6

About 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole

1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole (PubChem CID 47448835) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
PubChem CID47448835
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
SMILESCc1ccccc1OCCCSc1nccn1C
InChIInChI=1S/C14H18N2OS/c1-12-6-3-4-7-13(12)17-10-5-11-18-14-15-8-9-16(14)2/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyNFPUKXUXZVJZHM-UHFFFAOYSA-N
XLogP3.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.29
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

2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255
1-methyl-2-[(2-methylphenyl)methylsulfanyl]imidazole
CID 5063073
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium
CID 47448840
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 52888312
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole?
The IUPAC name of 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole (CID 47448835) is 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole.
What is the SMILES notation for 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole?
The canonical SMILES for 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole is Cc1ccccc1OCCCSc1nccn1C.
What is the InChIKey of 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole?
The InChIKey is NFPUKXUXZVJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-12-6-3-4-7-13(12)17-10-5-11-18-14-15-8-9-16(14)2/h3-4,6-9H,5,10-11H2,1-2H3.
What are the key properties of 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole?
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole has a molecular weight of 262.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole is sourced from PubChem (CID 47448835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).