4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid

C5H12N2O4S — CID 6713427

IUPAC4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1=NCCN1
InChIInChI=1S/C4H8N2O.CH4O3S/c7-3-4-5-1-2-6-4;1-5(2,3)4/h7H,1-3H2,(H,5,6);1H3,(H,2,3,4)
InChIKeyXYJQRAMKVJIUOQ-UHFFFAOYSA-N
MW196.23 g/mol
LogP-1.52
Rot. Bonds1

About 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid

4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid (PubChem CID 6713427) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid
PubChem CID6713427
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1=NCCN1
InChIInChI=1S/C4H8N2O.CH4O3S/c7-3-4-5-1-2-6-4;1-5(2,3)4/h7H,1-3H2,(H,5,6);1H3,(H,2,3,4)
InChIKeyXYJQRAMKVJIUOQ-UHFFFAOYSA-N
XLogP-1.52
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
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 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid?
The IUPAC name of 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid (CID 6713427) is 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid?
The canonical SMILES for 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid is CS(=O)(=O)O.OCC1=NCCN1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid?
The InChIKey is XYJQRAMKVJIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O.CH4O3S/c7-3-4-5-1-2-6-4;1-5(2,3)4/h7H,1-3H2,(H,5,6);1H3,(H,2,3,4).
What are the key properties of 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid?
4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid has a molecular weight of 196.23 g/mol, XLogP of -1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid is sourced from PubChem (CID 6713427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).