5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole

C14H20N2OS — CID 70248148

IUPAC5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole
SMILESCSC1(COCCCc2cnc[nH]2)C=CC=CC1
InChIInChI=1S/C14H20N2OS/c1-18-14(7-3-2-4-8-14)11-17-9-5-6-13-10-15-12-16-13/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,15,16)
InChIKeyZUSPHHVWXXKFCK-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.98
Rot. Bonds7

About 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole

5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole (PubChem CID 70248148) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole
PubChem CID70248148
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole
SMILESCSC1(COCCCc2cnc[nH]2)C=CC=CC1
InChIInChI=1S/C14H20N2OS/c1-18-14(7-3-2-4-8-14)11-17-9-5-6-13-10-15-12-16-13/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,15,16)
InChIKeyZUSPHHVWXXKFCK-UHFFFAOYSA-N
XLogP2.98
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
5-[3-[(2-methylsulfanylphenyl)methoxy]propyl]-1H-imidazole
CID 70248146
5-(2-methylsulfanylethyl)-1H-imidazole
CID 141211352
5-hexyl-1H-imidazole
CID 14225142
5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]propyl]-1H-imidazole
CID 10828898
3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
5-(4-bromobutoxymethyl)-1H-imidazole
CID 139649130
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
ethane;5-(ethoxymethyl)-1H-imidazole
CID 176980020

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole?
The IUPAC name of 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole (CID 70248148) is 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole?
The canonical SMILES for 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole is CSC1(COCCCc2cnc[nH]2)C=CC=CC1.
What is the InChIKey of 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole?
The InChIKey is ZUSPHHVWXXKFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-14(7-3-2-4-8-14)11-17-9-5-6-13-10-15-12-16-13/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,15,16).
What are the key properties of 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole?
5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole has a molecular weight of 264.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-methylsulfanylcyclohexa-2,4-dien-1-yl)methoxy]propyl]-1H-imidazole is sourced from PubChem (CID 70248148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).