1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid

C8H13ClN4O3S — CID 175045185

IUPAC1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid
SMILESCc1nccn1C.O=S(=O)(O)Cl.c1c[nH]cn1
InChIInChI=1S/C5H8N2.C3H4N2.ClHO3S/c1-5-6-3-4-7(5)2;1-2-5-3-4-1;1-5(2,3)4/h3-4H,1-2H3;1-3H,(H,4,5);(H,2,3,4)
InChIKeyKELAHXDBXGLYQF-UHFFFAOYSA-N
MW280.74 g/mol
LogP1.17
Rot. Bonds

About 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid

1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid (PubChem CID 175045185) has the molecular formula C8H13ClN4O3S and a molecular weight of 280.74 g/mol. Its IUPAC name is 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid.

Molecular Properties

Compound Name1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid
PubChem CID175045185
Molecular FormulaC8H13ClN4O3S
Molecular Weight280.74 g/mol
Exact Mass280.04
IUPAC Name1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid
SMILESCc1nccn1C.O=S(=O)(O)Cl.c1c[nH]cn1
InChIInChI=1S/C5H8N2.C3H4N2.ClHO3S/c1-5-6-3-4-7(5)2;1-2-5-3-4-1;1-5(2,3)4/h3-4H,1-2H3;1-3H,(H,4,5);(H,2,3,4)
InChIKeyKELAHXDBXGLYQF-UHFFFAOYSA-N
XLogP1.17
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid?
The IUPAC name of 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid (CID 175045185) is 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid.
What is the SMILES notation for 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid?
The canonical SMILES for 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid is Cc1nccn1C.O=S(=O)(O)Cl.c1c[nH]cn1.
What is the InChIKey of 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid?
The InChIKey is KELAHXDBXGLYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C3H4N2.ClHO3S/c1-5-6-3-4-7(5)2;1-2-5-3-4-1;1-5(2,3)4/h3-4H,1-2H3;1-3H,(H,4,5);(H,2,3,4).
What are the key properties of 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid?
1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid has a molecular weight of 280.74 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylimidazole;1H-imidazole;sulfurochloridic acid is sourced from PubChem (CID 175045185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).