3-hydroxy-2-methyl-1,3-thiazol-3-ium

C4H6NOS+ — CID 57172077

IUPAC3-hydroxy-2-methyl-1,3-thiazol-3-ium
SMILESCc1scc[n+]1O
InChIInChI=1S/C4H6NOS/c1-4-5(6)2-3-7-4/h2-3,6H,1H3/q+1
InChIKeyHETJKAJLFGBDFL-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.58
Rot. Bonds

About 3-hydroxy-2-methyl-1,3-thiazol-3-ium

3-hydroxy-2-methyl-1,3-thiazol-3-ium (PubChem CID 57172077) has the molecular formula C4H6NOS+ and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-hydroxy-2-methyl-1,3-thiazol-3-ium
PubChem CID57172077
Molecular FormulaC4H6NOS+
Molecular Weight116.16 g/mol
Exact Mass116.02
IUPAC Name3-hydroxy-2-methyl-1,3-thiazol-3-ium
SMILESCc1scc[n+]1O
InChIInChI=1S/C4H6NOS/c1-4-5(6)2-3-7-4/h2-3,6H,1H3/q+1
InChIKeyHETJKAJLFGBDFL-UHFFFAOYSA-N
XLogP0.58
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-hydroxy-2-methyl-1,3-thiazol-3-ium (CID 57172077) is 3-hydroxy-2-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-hydroxy-2-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-hydroxy-2-methyl-1,3-thiazol-3-ium is Cc1scc[n+]1O.
What is the InChIKey of 3-hydroxy-2-methyl-1,3-thiazol-3-ium?
The InChIKey is HETJKAJLFGBDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NOS/c1-4-5(6)2-3-7-4/h2-3,6H,1H3/q+1.
What are the key properties of 3-hydroxy-2-methyl-1,3-thiazol-3-ium?
3-hydroxy-2-methyl-1,3-thiazol-3-ium has a molecular weight of 116.16 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 57172077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).