≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.
| Pubchem Sid | 504751955 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504751955 |
| Canonical Smiles | CS(=O)(=O)CCCN=C=S |
| IUPAC Name | 1-isothiocyanato-3-methylsulfonylpropane |
| InChIKey | ZSJGCHNCYSHQEU-UHFFFAOYSA-N |
| INCHI | 1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3 |
| Isomeric SMILES | CS(=O)(=O)CCCN=C=S |
| Molecular Weight | 179.26 |
| Reaxy-Rn | 1768925 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1768925&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Sulfones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfones |
| Alternative Parents | Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfone - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2620110 | Certificate of Analysis | May 28, 2026 | C274743 |
| I2202247 | Certificate of Analysis | Dec 19, 2024 | C274743 |
| I2202302 | Certificate of Analysis | Dec 19, 2024 | C274743 |
| I2202502 | Certificate of Analysis | Dec 19, 2024 | C274743 |
| Solubility | Soluble in ethanol |
|---|---|
| Flash Point(°C) | 183.8ºC |
| Boil Point(°C) | 380.3ºC at 760mmHg |
| Molecular Weight | 179.300 g/mol |
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 179.007 Da |
| Monoisotopic Mass | 179.007 Da |
| Topological Polar Surface Area | 87.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 221.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
