3-methyl-2-sulfinyl-1H-imidazole

C4H6N2OS — CID 55300606

IUPAC3-methyl-2-sulfinyl-1H-imidazole
SMILESCn1cc[nH]c1=S=O
InChIInChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3
InChIKeyXDDZSHOHIYJKPM-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.10
Rot. Bonds

About 3-methyl-2-sulfinyl-1H-imidazole

3-methyl-2-sulfinyl-1H-imidazole (PubChem CID 55300606) has the molecular formula C4H6N2OS and a molecular weight of 130.17 g/mol. Its IUPAC name is 3-methyl-2-sulfinyl-1H-imidazole.

Molecular Properties

Compound Name3-methyl-2-sulfinyl-1H-imidazole
PubChem CID55300606
Molecular FormulaC4H6N2OS
Molecular Weight130.17 g/mol
Exact Mass130.02
IUPAC Name3-methyl-2-sulfinyl-1H-imidazole
SMILESCn1cc[nH]c1=S=O
InChIInChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3
InChIKeyXDDZSHOHIYJKPM-UHFFFAOYSA-N
XLogP0.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfinyl-1H-imidazole?
The IUPAC name of 3-methyl-2-sulfinyl-1H-imidazole (CID 55300606) is 3-methyl-2-sulfinyl-1H-imidazole.
What is the SMILES notation for 3-methyl-2-sulfinyl-1H-imidazole?
The canonical SMILES for 3-methyl-2-sulfinyl-1H-imidazole is Cn1cc[nH]c1=S=O.
What is the InChIKey of 3-methyl-2-sulfinyl-1H-imidazole?
The InChIKey is XDDZSHOHIYJKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3.
What are the key properties of 3-methyl-2-sulfinyl-1H-imidazole?
3-methyl-2-sulfinyl-1H-imidazole has a molecular weight of 130.17 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfinyl-1H-imidazole is sourced from PubChem (CID 55300606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).