3-methyl-2H-1,3-thiazole-2-sulfonic acid

C4H7NO3S2 — CID 150680310

IUPAC3-methyl-2H-1,3-thiazole-2-sulfonic acid
SMILESCN1C=CSC1S(=O)(=O)O
InChIInChI=1S/C4H7NO3S2/c1-5-2-3-9-4(5)10(6,7)8/h2-4H,1H3,(H,6,7,8)
InChIKeyJHSOUQVCOINXGD-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.31
Rot. Bonds1

About 3-methyl-2H-1,3-thiazole-2-sulfonic acid

3-methyl-2H-1,3-thiazole-2-sulfonic acid (PubChem CID 150680310) has the molecular formula C4H7NO3S2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-methyl-2H-1,3-thiazole-2-sulfonic acid.

Molecular Properties

Compound Name3-methyl-2H-1,3-thiazole-2-sulfonic acid
PubChem CID150680310
Molecular FormulaC4H7NO3S2
Molecular Weight181.24 g/mol
Exact Mass180.99
IUPAC Name3-methyl-2H-1,3-thiazole-2-sulfonic acid
SMILESCN1C=CSC1S(=O)(=O)O
InChIInChI=1S/C4H7NO3S2/c1-5-2-3-9-4(5)10(6,7)8/h2-4H,1H3,(H,6,7,8)
InChIKeyJHSOUQVCOINXGD-UHFFFAOYSA-N
XLogP0.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-2H-1,3-thiazole-2-sulfonic acid?
The IUPAC name of 3-methyl-2H-1,3-thiazole-2-sulfonic acid (CID 150680310) is 3-methyl-2H-1,3-thiazole-2-sulfonic acid.
What is the SMILES notation for 3-methyl-2H-1,3-thiazole-2-sulfonic acid?
The canonical SMILES for 3-methyl-2H-1,3-thiazole-2-sulfonic acid is CN1C=CSC1S(=O)(=O)O.
What is the InChIKey of 3-methyl-2H-1,3-thiazole-2-sulfonic acid?
The InChIKey is JHSOUQVCOINXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S2/c1-5-2-3-9-4(5)10(6,7)8/h2-4H,1H3,(H,6,7,8).
What are the key properties of 3-methyl-2H-1,3-thiazole-2-sulfonic acid?
3-methyl-2H-1,3-thiazole-2-sulfonic acid has a molecular weight of 181.24 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-1,3-thiazole-2-sulfonic acid is sourced from PubChem (CID 150680310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).