1-[2,2-bis(octylsulfanyl)ethyl]imidazole

C21H40N2S2 — CID 13320345

IUPAC1-[2,2-bis(octylsulfanyl)ethyl]imidazole
SMILESCCCCCCCCSC(Cn1ccnc1)SCCCCCCCC
InChIInChI=1S/C21H40N2S2/c1-3-5-7-9-11-13-17-24-21(19-23-16-15-22-20-23)25-18-14-12-10-8-6-4-2/h15-16,20-21H,3-14,17-19H2,1-2H3
InChIKeyPJPHRGFGFGIEBR-UHFFFAOYSA-N
MW384.70 g/mol
LogP7.40
Rot. Bonds18

About 1-[2,2-bis(octylsulfanyl)ethyl]imidazole

1-[2,2-bis(octylsulfanyl)ethyl]imidazole (PubChem CID 13320345) has the molecular formula C21H40N2S2 and a molecular weight of 384.70 g/mol. Its IUPAC name is 1-[2,2-bis(octylsulfanyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2,2-bis(octylsulfanyl)ethyl]imidazole
PubChem CID13320345
Molecular FormulaC21H40N2S2
Molecular Weight384.70 g/mol
Exact Mass384.26
IUPAC Name1-[2,2-bis(octylsulfanyl)ethyl]imidazole
SMILESCCCCCCCCSC(Cn1ccnc1)SCCCCCCCC
InChIInChI=1S/C21H40N2S2/c1-3-5-7-9-11-13-17-24-21(19-23-16-15-22-20-23)25-18-14-12-10-8-6-4-2/h15-16,20-21H,3-14,17-19H2,1-2H3
InChIKeyPJPHRGFGFGIEBR-UHFFFAOYSA-N
XLogP7.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(octylsulfanyl)ethyl]imidazole?
The IUPAC name of 1-[2,2-bis(octylsulfanyl)ethyl]imidazole (CID 13320345) is 1-[2,2-bis(octylsulfanyl)ethyl]imidazole.
What is the SMILES notation for 1-[2,2-bis(octylsulfanyl)ethyl]imidazole?
The canonical SMILES for 1-[2,2-bis(octylsulfanyl)ethyl]imidazole is CCCCCCCCSC(Cn1ccnc1)SCCCCCCCC.
What is the InChIKey of 1-[2,2-bis(octylsulfanyl)ethyl]imidazole?
The InChIKey is PJPHRGFGFGIEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2S2/c1-3-5-7-9-11-13-17-24-21(19-23-16-15-22-20-23)25-18-14-12-10-8-6-4-2/h15-16,20-21H,3-14,17-19H2,1-2H3.
What are the key properties of 1-[2,2-bis(octylsulfanyl)ethyl]imidazole?
1-[2,2-bis(octylsulfanyl)ethyl]imidazole has a molecular weight of 384.70 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(octylsulfanyl)ethyl]imidazole is sourced from PubChem (CID 13320345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).