2-butylsulfanyl-5-methyl-1H-imidazole

C8H14N2S — CID 45121011

IUPAC2-butylsulfanyl-5-methyl-1H-imidazole
SMILESCCCCSc1ncc(C)[nH]1
InChIInChI=1S/C8H14N2S/c1-3-4-5-11-8-9-6-7(2)10-8/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeySKDHMCBXHRSVFI-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.61
Rot. Bonds4

About 2-butylsulfanyl-5-methyl-1H-imidazole

2-butylsulfanyl-5-methyl-1H-imidazole (PubChem CID 45121011) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methyl-1H-imidazole.

Molecular Properties

Compound Name2-butylsulfanyl-5-methyl-1H-imidazole
PubChem CID45121011
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-butylsulfanyl-5-methyl-1H-imidazole
SMILESCCCCSc1ncc(C)[nH]1
InChIInChI=1S/C8H14N2S/c1-3-4-5-11-8-9-6-7(2)10-8/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeySKDHMCBXHRSVFI-UHFFFAOYSA-N
XLogP2.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butylsulfanyl-5-methyl-1H-imidazole?
The IUPAC name of 2-butylsulfanyl-5-methyl-1H-imidazole (CID 45121011) is 2-butylsulfanyl-5-methyl-1H-imidazole.
What is the SMILES notation for 2-butylsulfanyl-5-methyl-1H-imidazole?
The canonical SMILES for 2-butylsulfanyl-5-methyl-1H-imidazole is CCCCSc1ncc(C)[nH]1.
What is the InChIKey of 2-butylsulfanyl-5-methyl-1H-imidazole?
The InChIKey is SKDHMCBXHRSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-4-5-11-8-9-6-7(2)10-8/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-butylsulfanyl-5-methyl-1H-imidazole?
2-butylsulfanyl-5-methyl-1H-imidazole has a molecular weight of 170.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-methyl-1H-imidazole is sourced from PubChem (CID 45121011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).