Thiirane
Athanor · official
C2H4S · 60.12 g/mol
Also called ethylene sulfide, episulfide
DangerHighly Flammable liquid and vapor · Toxic if swallowed · Causes serious eye damage · Toxic if inhaledNames and identifiers
- IUPAC name
- thiirane
- Synonyms
- ethylene sulfide, episulfide, ETHYLENE SULFIDE
+ 37 more
Thiacyclopropane, Ethylene sulphide, 2,3-Dihydrothiirene, Sulfurane, Thiiran, Ethylene episulfide, Ethylene episulphide, Aethylensulfid, Thiirene, 2,3-dihydro-, DTXSID3049411, A2W5165740, NSC-89690, DTXCID2029371, CHEBI:30977, RefChem:596668, 206-993-9, Epithioethane, Aethylensulfid [German], CCRIS 782, NSC 89690, HSDB 5489, Dimethylene sulfide, EINECS 206-993-9, AI3-52351, UNII-A2W5165740, MFCD00005159, Ethylene sulfide (stabilised with Butyl mercaptan), ethylenesulfide, C2H4S, Ethylene Sulfide; Ethylene episulfide; NSC 89690; Thiacyclopropane; 2,3-Dihydro-thiirene, Thiirene,3-dihydro-, Ethylene sulfide, 98%, WLN: T3STJ, SCHEMBL27530, ETHYLENE SULFIDE [MI], SCHEMBL452579, SCHEMBL452580
- Molecular formula
- C2H4S
- Empirical formula
- C2H4S
- Molecular weight
- 60.12 g/mol
- Exact mass
- 60.00337
- CAS number
- 420-12-2
- PubChem CID
- 9865
- Canonical SMILES
- C1CS1
- Isomeric SMILES
- C1CS1
- InChI
- InChI=1S/C2H4S/c1-2-3-1/h1-2H2
- InChIKey
- VOVUARRWDCVURC-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 3
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 0 computed here · PubChem 25.3
- Formal charge
- 0
- XLogP3
- 0.6 PubChem
- Complexity
- 10 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C39.96%
- H6.71%
- S53.34%
Isotope pattern
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
- 0.73 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.67 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.68 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 60.12
- log P ≤ 5 (Crippen): 0.73
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
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: 41 company reports to ECHA. Source [2].
- Flammable
- Corrosive
- Acute toxicity
- H225Highly Flammable liquid and vapor
- H301Toxic if swallowed
- H318Causes serious eye damage (97.6% of reports)
- H331Toxic if inhaled (97.6% of reports)
Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P370+P378, P403+P233, P403+P235, P405, P501
Incompatibilities
Safety data sheets on the supplier’s page: Cooke Chemical Co., Ltd, LGC Standards, BenchChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (CH7)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- ATR-IRSpectraBase
- Vapor Phase IRSpectraBase (Vapor Phase)
- RamanSpectraBase
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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.