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3-Thiocyanatoprop-1-yne - 95%, high purity , CAS No.24309-48-6
Basic Description
Synonyms
MFCD00060417 | J-015441 | FT-0682056 | XCXOHPXTLZMKQJ-UHFFFAOYSA- | EN300-112450 | 3-isothiocyanatoprop-1-yne | XCXOHPXTLZMKQJ-UHFFFAOYSA-N | BDBM50203068 | BRN 1735709 | 0-03-00-00178 (Beilstein Handbook Reference) | Propargylisothiocyanate | Z323038598
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Isothiocyanates
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isothiocyanates
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Isothiocyanate - Acetylide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504756925
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504756925
IUPAC Name
3-isothiocyanatoprop-1-yne
INCHI
InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2
InChIKey
XCXOHPXTLZMKQJ-UHFFFAOYSA-N
Smiles
C#CCN=C=S
Isomeric SMILES
C#CCN=C=S
PubChem CID
123411
Molecular Weight
97.14
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
43° C at 15 mmHg
Molecular Weight
97.140 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
96.9986 Da
Monoisotopic Mass
96.9986 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
6
Formal Charge
0
Complexity
113.000
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
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I2305559