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Isothiazole

Athanor · official

C3H3NS · 85.13 g/mol

IUPAC name: 1,2-thiazole

Also called 1,2-thiazole

Rings
Open in Athanor
The structure of Isothiazole
Drawn from its SMILES with RDKit
FlammableHarmful or irritantDangerHighly Flammable liquid and vapor · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
1,2-thiazole
Synonyms
1,2-thiazole, UNII-38FAO14250, 38FAO14250
+ 35 more

CHEBI:35600, DTXSID90182980, RefChem:150035, DTXCID30105471, 811-077-2, InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3, ZLTPDFXIESTBQG-UHFFFAOYSA-N, 2-azathiophene, MFCD00020818, 1,2-thiazol, Isothiazole>1,2-Thiazol, 288-16-4 Isothiazole, SCHEMBL2944, SCHEMBL5679, SCHEMBL22565, SCHEMBL22671, SCHEMBL218140, SCHEMBL393953, orb3023360, SCHEMBL1415896, SCHEMBL1416469, SCHEMBL1663367, CHEMBL2171712, ALBB-028770, CS-D1732, EOS-61208, SBB012883, STK688931, TN9666, AKOS005137880, AS-0796, SB36396, ST102578, DB-014834, ST4130190

Molecular formula
C3H3NS
Empirical formula
C3H3NS
Molecular weight
85.13 g/mol
Exact mass
84.99862
CAS number
288-16-4
PubChem CID
67515
Canonical SMILES
C1=CSN=C1
Isomeric SMILES
C1=CSN=C1
InChI
InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
InChIKey
ZLTPDFXIESTBQG-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
5
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
0
TPSA (Ų)
12.9 computed here · PubChem 41.1
Formal charge
0
XLogP3
1 PubChem
Complexity
30 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C42.33%
  • H3.55%
  • N16.45%
  • S37.67%

Isotope pattern

100%84.9994.5%86.0014.6%86.99587.997

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.14 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.83 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.21 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 85.13
  • log P ≤ 5 (Crippen): 1.14
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 3 company reports to ECHA. Source [1].

  • Flammable
  • Harmful or irritant
  • H225Highly Flammable liquid and vapor
  • H315Causes skin irritation
  • H319Causes serious eye irritation
  • H335May cause respiratory irritation (33.3% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Safety data sheets on the supplier’s page: Cooke Chemical Co., Ltd, CAPOT, Smolecule.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.