1,3-dimethyl-2-sulfonylimidazole

C5H8N2O2S — CID 14225702

IUPAC1,3-dimethyl-2-sulfonylimidazole
SMILESCn1ccn(C)c1=S(=O)=O
InChIInChI=1S/C5H8N2O2S/c1-6-3-4-7(2)5(6)10(8)9/h3-4H,1-2H3
InChIKeyRQFKKRJCBQQMEP-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.23
Rot. Bonds

About 1,3-dimethyl-2-sulfonylimidazole

1,3-dimethyl-2-sulfonylimidazole (PubChem CID 14225702) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1,3-dimethyl-2-sulfonylimidazole.

Molecular Properties

Compound Name1,3-dimethyl-2-sulfonylimidazole
PubChem CID14225702
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name1,3-dimethyl-2-sulfonylimidazole
SMILESCn1ccn(C)c1=S(=O)=O
InChIInChI=1S/C5H8N2O2S/c1-6-3-4-7(2)5(6)10(8)9/h3-4H,1-2H3
InChIKeyRQFKKRJCBQQMEP-UHFFFAOYSA-N
XLogP-0.23
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-dimethyl-2-sulfonylimidazole?
The IUPAC name of 1,3-dimethyl-2-sulfonylimidazole (CID 14225702) is 1,3-dimethyl-2-sulfonylimidazole.
What is the SMILES notation for 1,3-dimethyl-2-sulfonylimidazole?
The canonical SMILES for 1,3-dimethyl-2-sulfonylimidazole is Cn1ccn(C)c1=S(=O)=O.
What is the InChIKey of 1,3-dimethyl-2-sulfonylimidazole?
The InChIKey is RQFKKRJCBQQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-6-3-4-7(2)5(6)10(8)9/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-2-sulfonylimidazole?
1,3-dimethyl-2-sulfonylimidazole has a molecular weight of 160.20 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-sulfonylimidazole is sourced from PubChem (CID 14225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).