1-(8-methylsulfanyloctyl)imidazole

C12H22N2S — CID 12870533

IUPAC1-(8-methylsulfanyloctyl)imidazole
SMILESCSCCCCCCCCn1ccnc1
InChIInChI=1S/C12H22N2S/c1-15-11-7-5-3-2-4-6-9-14-10-8-13-12-14/h8,10,12H,2-7,9,11H2,1H3
InChIKeyQQMJOLNBHODBNX-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.59
Rot. Bonds9

About 1-(8-methylsulfanyloctyl)imidazole

1-(8-methylsulfanyloctyl)imidazole (PubChem CID 12870533) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-(8-methylsulfanyloctyl)imidazole.

Molecular Properties

Compound Name1-(8-methylsulfanyloctyl)imidazole
PubChem CID12870533
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-(8-methylsulfanyloctyl)imidazole
SMILESCSCCCCCCCCn1ccnc1
InChIInChI=1S/C12H22N2S/c1-15-11-7-5-3-2-4-6-9-14-10-8-13-12-14/h8,10,12H,2-7,9,11H2,1H3
InChIKeyQQMJOLNBHODBNX-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(8-methylsulfanyloctyl)imidazole?
The IUPAC name of 1-(8-methylsulfanyloctyl)imidazole (CID 12870533) is 1-(8-methylsulfanyloctyl)imidazole.
What is the SMILES notation for 1-(8-methylsulfanyloctyl)imidazole?
The canonical SMILES for 1-(8-methylsulfanyloctyl)imidazole is CSCCCCCCCCn1ccnc1.
What is the InChIKey of 1-(8-methylsulfanyloctyl)imidazole?
The InChIKey is QQMJOLNBHODBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-15-11-7-5-3-2-4-6-9-14-10-8-13-12-14/h8,10,12H,2-7,9,11H2,1H3.
What are the key properties of 1-(8-methylsulfanyloctyl)imidazole?
1-(8-methylsulfanyloctyl)imidazole has a molecular weight of 226.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylsulfanyloctyl)imidazole is sourced from PubChem (CID 12870533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).