1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole

C9H16N2S2 — CID 129072174

IUPAC1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole
SMILESCSSc1nccn1CCC(C)C
InChIInChI=1S/C9H16N2S2/c1-8(2)4-6-11-7-5-10-9(11)13-12-3/h5,7-8H,4,6H2,1-3H3
InChIKeyRQIFAXOFFCLYFQ-UHFFFAOYSA-N
MW216.38 g/mol
LogP3.30
Rot. Bonds5

About 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole

1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole (PubChem CID 129072174) has the molecular formula C9H16N2S2 and a molecular weight of 216.38 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole
PubChem CID129072174
Molecular FormulaC9H16N2S2
Molecular Weight216.38 g/mol
Exact Mass216.08
IUPAC Name1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole
SMILESCSSc1nccn1CCC(C)C
InChIInChI=1S/C9H16N2S2/c1-8(2)4-6-11-7-5-10-9(11)13-12-3/h5,7-8H,4,6H2,1-3H3
InChIKeyRQIFAXOFFCLYFQ-UHFFFAOYSA-N
XLogP3.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)imidazole-2-carbonitrile
CID 79002203
2-methyl-1-(4-methylpentyl)imidazole
CID 20811797
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762
N-[[1-(3-methylbutyl)imidazol-2-yl]methyl]cyclopropanamine
CID 62223232
N-(1-methoxypropan-2-yl)-1-(3-methylbutyl)imidazol-2-amine
CID 106557283
3-(2-methylsulfanylimidazol-1-yl)propanenitrile
CID 119091809
2-methyl-1-(6-methylheptyl)imidazole
CID 176869626
1-ethyl-2-propan-2-ylsulfanylimidazole
CID 117189957
1-(3-methylsulfanylbutyl)-N-propan-2-ylimidazol-2-amine
CID 106581680
2-methyl-N-[[1-(4-methylpentyl)imidazol-2-yl]methyl]propan-1-amine
CID 83158054
1-(4-methylpentyl)-2-propylimidazole
CID 83169083
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole?
The IUPAC name of 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole (CID 129072174) is 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole.
What is the SMILES notation for 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole?
The canonical SMILES for 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole is CSSc1nccn1CCC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole?
The InChIKey is RQIFAXOFFCLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-8(2)4-6-11-7-5-10-9(11)13-12-3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole?
1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole has a molecular weight of 216.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(methyldisulfanyl)imidazole is sourced from PubChem (CID 129072174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).