1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide

C7H9BrN2S — CID 3050297

IUPAC1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide
SMILESBr.C#CCSc1nccn1C
InChIInChI=1S/C7H8N2S.BrH/c1-3-6-10-7-8-4-5-9(7)2;/h1,4-5H,6H2,2H3;1H
InChIKeyRYJSADNDAOFNOH-UHFFFAOYSA-N
MW233.13 g/mol
LogP1.72
Rot. Bonds2

About 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide

1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide (PubChem CID 3050297) has the molecular formula C7H9BrN2S and a molecular weight of 233.13 g/mol. Its IUPAC name is 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide.

Molecular Properties

Compound Name1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide
PubChem CID3050297
Molecular FormulaC7H9BrN2S
Molecular Weight233.13 g/mol
Exact Mass231.97
IUPAC Name1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide
SMILESBr.C#CCSc1nccn1C
InChIInChI=1S/C7H8N2S.BrH/c1-3-6-10-7-8-4-5-9(7)2;/h1,4-5H,6H2,2H3;1H
InChIKeyRYJSADNDAOFNOH-UHFFFAOYSA-N
XLogP1.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide?
The IUPAC name of 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide (CID 3050297) is 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide.
What is the SMILES notation for 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide?
The canonical SMILES for 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide is Br.C#CCSc1nccn1C.
What is the InChIKey of 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide?
The InChIKey is RYJSADNDAOFNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S.BrH/c1-3-6-10-7-8-4-5-9(7)2;/h1,4-5H,6H2,2H3;1H.
What are the key properties of 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide?
1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide has a molecular weight of 233.13 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-2-ynylsulfanylimidazole;hydrobromide is sourced from PubChem (CID 3050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).