1-butyl-3-sulfanyl-2H-imidazole

C7H14N2S — CID 152535401

IUPAC1-butyl-3-sulfanyl-2H-imidazole
SMILESCCCCN1C=CN(S)C1
InChIInChI=1S/C7H14N2S/c1-2-3-4-8-5-6-9(10)7-8/h5-6,10H,2-4,7H2,1H3
InChIKeyYKKODHPRRRRAQC-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.68
Rot. Bonds3

About 1-butyl-3-sulfanyl-2H-imidazole

1-butyl-3-sulfanyl-2H-imidazole (PubChem CID 152535401) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-butyl-3-sulfanyl-2H-imidazole.

Molecular Properties

Compound Name1-butyl-3-sulfanyl-2H-imidazole
PubChem CID152535401
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name1-butyl-3-sulfanyl-2H-imidazole
SMILESCCCCN1C=CN(S)C1
InChIInChI=1S/C7H14N2S/c1-2-3-4-8-5-6-9(10)7-8/h5-6,10H,2-4,7H2,1H3
InChIKeyYKKODHPRRRRAQC-UHFFFAOYSA-N
XLogP1.68
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methyl-2H-imidazole
CID 10265934
1,3-dibutyl-2H-imidazole;hydrobromide
CID 170561230
1-butyl-3-methyl-2H-imidazole;molybdenum
CID 174105929
tripotassium;1-butyl-3-methyl-2H-imidazole;hydride
CID 174886963
1-butyl-3-methyl-2H-imidazole;phosphane;hexahydrofluoride
CID 173166047
aluminum;1-butyl-3-methyl-2H-imidazole;trichloride;hydrochloride
CID 172848443
1-butyl-3-methyl-2H-imidazole;phosphorous acid
CID 174659773
CID 174105864
CID 174105864
1-butyl-3-ethyl-2H-imidazole;hydroiodide
CID 173049590
zinc;1-butyl-3-methyl-2H-imidazole;ditetrafluoroborate
CID 175542670
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-sulfanyl-2H-imidazole?
The IUPAC name of 1-butyl-3-sulfanyl-2H-imidazole (CID 152535401) is 1-butyl-3-sulfanyl-2H-imidazole.
What is the SMILES notation for 1-butyl-3-sulfanyl-2H-imidazole?
The canonical SMILES for 1-butyl-3-sulfanyl-2H-imidazole is CCCCN1C=CN(S)C1.
What is the InChIKey of 1-butyl-3-sulfanyl-2H-imidazole?
The InChIKey is YKKODHPRRRRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-2-3-4-8-5-6-9(10)7-8/h5-6,10H,2-4,7H2,1H3.
What are the key properties of 1-butyl-3-sulfanyl-2H-imidazole?
1-butyl-3-sulfanyl-2H-imidazole has a molecular weight of 158.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-sulfanyl-2H-imidazole is sourced from PubChem (CID 152535401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).