2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide

C13H27BrN2S — CID 91647811

IUPAC2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.CCCCCCCCCCSC1=NCCN1
InChIInChI=1S/C13H26N2S.BrH/c1-2-3-4-5-6-7-8-9-12-16-13-14-10-11-15-13;/h2-12H2,1H3,(H,14,15);1H
InChIKeyOZSAQBJPFPYPLR-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.40
Rot. Bonds9

About 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide

2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide (PubChem CID 91647811) has the molecular formula C13H27BrN2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide.

Molecular Properties

Compound Name2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
PubChem CID91647811
Molecular FormulaC13H27BrN2S
Molecular Weight323.34 g/mol
Exact Mass322.11
IUPAC Name2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.CCCCCCCCCCSC1=NCCN1
InChIInChI=1S/C13H26N2S.BrH/c1-2-3-4-5-6-7-8-9-12-16-13-14-10-11-15-13;/h2-12H2,1H3,(H,14,15);1H
InChIKeyOZSAQBJPFPYPLR-UHFFFAOYSA-N
XLogP4.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The IUPAC name of 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide (CID 91647811) is 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide.
What is the SMILES notation for 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The canonical SMILES for 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide is Br.CCCCCCCCCCSC1=NCCN1.
What is the InChIKey of 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
The InChIKey is OZSAQBJPFPYPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S.BrH/c1-2-3-4-5-6-7-8-9-12-16-13-14-10-11-15-13;/h2-12H2,1H3,(H,14,15);1H.
What are the key properties of 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide?
2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide has a molecular weight of 323.34 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide is sourced from PubChem (CID 91647811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).