1-(2-butylsulfanyl-3-hexoxypropyl)imidazole

C16H30N2OS — CID 21423925

IUPAC1-(2-butylsulfanyl-3-hexoxypropyl)imidazole
SMILESCCCCCCOCC(Cn1ccnc1)SCCCC
InChIInChI=1S/C16H30N2OS/c1-3-5-7-8-11-19-14-16(20-12-6-4-2)13-18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3
InChIKeyRWBRHPYQIXCJRN-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.38
Rot. Bonds13

About 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole

1-(2-butylsulfanyl-3-hexoxypropyl)imidazole (PubChem CID 21423925) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole.

Molecular Properties

Compound Name1-(2-butylsulfanyl-3-hexoxypropyl)imidazole
PubChem CID21423925
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC Name1-(2-butylsulfanyl-3-hexoxypropyl)imidazole
SMILESCCCCCCOCC(Cn1ccnc1)SCCCC
InChIInChI=1S/C16H30N2OS/c1-3-5-7-8-11-19-14-16(20-12-6-4-2)13-18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3
InChIKeyRWBRHPYQIXCJRN-UHFFFAOYSA-N
XLogP4.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole 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 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole?
The IUPAC name of 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole (CID 21423925) is 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole.
What is the SMILES notation for 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole?
The canonical SMILES for 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole is CCCCCCOCC(Cn1ccnc1)SCCCC.
What is the InChIKey of 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole?
The InChIKey is RWBRHPYQIXCJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-3-5-7-8-11-19-14-16(20-12-6-4-2)13-18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3.
What are the key properties of 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole?
1-(2-butylsulfanyl-3-hexoxypropyl)imidazole has a molecular weight of 298.50 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-3-hexoxypropyl)imidazole is sourced from PubChem (CID 21423925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).