2H-1,3-thiazol-3-ylmethanesulfonic acid

C4H7NO3S2 — CID 21330497

IUPAC2H-1,3-thiazol-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CN1C=CSC1
InChIInChI=1S/C4H7NO3S2/c6-10(7,8)4-5-1-2-9-3-5/h1-2H,3-4H2,(H,6,7,8)
InChIKeyIWRZSBDPZPSGGE-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.31
Rot. Bonds2

About 2H-1,3-thiazol-3-ylmethanesulfonic acid

2H-1,3-thiazol-3-ylmethanesulfonic acid (PubChem CID 21330497) has the molecular formula C4H7NO3S2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2H-1,3-thiazol-3-ylmethanesulfonic acid.

Molecular Properties

Compound Name2H-1,3-thiazol-3-ylmethanesulfonic acid
PubChem CID21330497
Molecular FormulaC4H7NO3S2
Molecular Weight181.24 g/mol
Exact Mass180.99
IUPAC Name2H-1,3-thiazol-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CN1C=CSC1
InChIInChI=1S/C4H7NO3S2/c6-10(7,8)4-5-1-2-9-3-5/h1-2H,3-4H2,(H,6,7,8)
InChIKeyIWRZSBDPZPSGGE-UHFFFAOYSA-N
XLogP0.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 2H-1,3-thiazol-3-ylmethanesulfonic acid?
The IUPAC name of 2H-1,3-thiazol-3-ylmethanesulfonic acid (CID 21330497) is 2H-1,3-thiazol-3-ylmethanesulfonic acid.
What is the SMILES notation for 2H-1,3-thiazol-3-ylmethanesulfonic acid?
The canonical SMILES for 2H-1,3-thiazol-3-ylmethanesulfonic acid is O=S(=O)(O)CN1C=CSC1.
What is the InChIKey of 2H-1,3-thiazol-3-ylmethanesulfonic acid?
The InChIKey is IWRZSBDPZPSGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S2/c6-10(7,8)4-5-1-2-9-3-5/h1-2H,3-4H2,(H,6,7,8).
What are the key properties of 2H-1,3-thiazol-3-ylmethanesulfonic acid?
2H-1,3-thiazol-3-ylmethanesulfonic acid has a molecular weight of 181.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazol-3-ylmethanesulfonic acid is sourced from PubChem (CID 21330497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).