(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate

C6H12N2O3S — CID 87103363

IUPAC(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate
SMILESCN1C=CN(C)C1OS(C)(=O)=O
InChIInChI=1S/C6H12N2O3S/c1-7-4-5-8(2)6(7)11-12(3,9)10/h4-6H,1-3H3
InChIKeyHJDJYUZUITVPHQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.41
Rot. Bonds2

About (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate

(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate (PubChem CID 87103363) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate
PubChem CID87103363
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate
SMILESCN1C=CN(C)C1OS(C)(=O)=O
InChIInChI=1S/C6H12N2O3S/c1-7-4-5-8(2)6(7)11-12(3,9)10/h4-6H,1-3H3
InChIKeyHJDJYUZUITVPHQ-UHFFFAOYSA-N
XLogP-0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate?
The IUPAC name of (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate (CID 87103363) is (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate.
What is the SMILES notation for (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate?
The canonical SMILES for (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate is CN1C=CN(C)C1OS(C)(=O)=O.
What is the InChIKey of (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate?
The InChIKey is HJDJYUZUITVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-7-4-5-8(2)6(7)11-12(3,9)10/h4-6H,1-3H3.
What are the key properties of (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate?
(1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate has a molecular weight of 192.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2H-imidazol-2-yl) methanesulfonate is sourced from PubChem (CID 87103363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).