Molecular properties
- Formula
- C4H5NS
- Molar mass
- 99.16 g·mol−1
- Exact mass
- 99.0143 Da
- 3
- PubChem CID
- 5971
Molecule record
3-isothiocyanatoprop-1-ene
C4H5NS
99.16 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Alkene
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 1-Propene, 3-isothiocyanato-
- 2-Propenyl isothiocyanate
- 3-Isothiocyanato-1-propene
- 57-06-7
- AITC
- ALLYL ISOTHIOCYANATE
- Allyl isosulfocyanate
- Allyl isosulphocyanate
Show all 24 synonyms
- Allyl sevenolum
- Allyl thioisocyanate
- Allylsenevol
- Allylsenfoel
- Allylsevenolum
- Allyspol
- Allyspol 75EC
- Carbospol
- FEMA No. 2034
- Isothiocyanate d'allyle
- Isothiocyanic acid allyl ester
- Oleum sinapis
- Oleum sinapis volatile
- Redskin
- Senf oel
- Senfoel
Structure identifiers
- Canonical SMILES
- C=CCN=C=S
- Isomeric SMILES
- C=CCN=C=S
- InChI
- InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
- InChIKey
- ZOJBYZNEUISWFT-UHFFFAOYSA-N
- PubChem CID
- 5971
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 3-isothiocyanatoprop-1-ene; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-isothiocyanatoprop-1-ene; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.