Propyl Isothiocyanate - ≥98%(GC) , CAS No.628-30-8

CAS: 628-30-8 Cat. No.: P140610 Molecular Weight: 101.17 Beilstein Registry Number: 1740199 EC Number: 211-035-8 PubChem CID: 69403

GRADE & PURITY ≥98%(GC)

Synonyms

Isothiocyanic acid, propyl ester | FT-0627524 | J-670001 | D91136 | AI3-37783 | J-802263 | 1-isothiocynatopropane | 1-Isothiocyanatopropane | 1-isothiocyanato-propane | Propane, 1-isothiocyanato- | 1-propyl isothiocyanate | DTXSID50211881 | EINECS 211-035

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Propyl isothiocyanate has been tested as fumigant against the larvae of a caribbean fruit fly Anastrepha suspense.
Propyl isothiocyanate has been employed as internal standard in the analysis of low-volatility sulphur compounds in wines using solid-phase microextraction and GC.

Specifications

Synonyms

Isothiocyanic acid, propyl ester | FT-0627524 | J-670001 | D91136 | AI3-37783 | J-802263 | 1-isothiocynatopropane | 1-Isothiocyanatopropane | 1-isothiocyanato-propane | Propane, 1-isothiocyanato- | 1-propyl isothiocyanate | DTXSID50211881 | EINECS 211-035

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCCN=C=S
• IUPAC Name: 1-isothiocyanatopropane
• InChIKey: KKASGUHLXWAKEZ-UHFFFAOYSA-N
• INCHI: 1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
• Isomeric SMILES: CCCN=C=S
• WGK Germany: 3
• PubChem CID: 69403
• UN Number: 2924
• Packing Group: II
• Molecular Weight: 101.17
• Beilstein: 1740199
• Reaxy-Rn: 1740199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• 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 Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

LoVo (4724 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Pectobacterium carotovorum (295 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rhizoctonia solani (2251 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.504
• Flash Point(°F): 5 °F
• Flash Point(°C): -15°C
• Boil Point(°C): 153°C
• Molecular Weight: 101.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 101.03 Da
• Monoisotopic Mass: 101.03 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 63.900
• 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