Allyl Propyl Sulfide - ≥97%(GC) , CAS No.27817-67-0

CAS: 27817-67-0 Cat. No.: A135608 Molecular Weight: 116.22 Beilstein Registry Number: 1(3)1889 EC Number: 248-673-1

GRADE & PURITY ≥97%(GC)

Synonyms

SCHEMBL3506130 | 3-(Propylthio)propene | MFCD00015220 | Q27263145 | AKOS006228764 | allyl(propyl)sulfane | Allyl n-propyl sulphide | ALLYLN-PROPYLSULFIDE | 3096O7WP53 | F13976 | PR 047 | 3-(propylsulfanyl)-1-propene | UNII-6038AN0CTJ | Allylpropyl sulfide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL3506130 | 3-(Propylthio)propene | MFCD00015220 | Q27263145 | AKOS006228764 | allyl(propyl)sulfane | Allyl n-propyl sulphide | ALLYLN-PROPYLSULFIDE | 3096O7WP53 | F13976 | PR 047 | 3-(propylsulfanyl)-1-propene | UNII-6038AN0CTJ | Allylpropyl sulfide

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CCCSCC=C
• IUPAC Name: 1-prop-2-enylsulfanylpropane
• InChIKey: JMLIYQJQKZYHDQ-UHFFFAOYSA-N
• INCHI: 1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
• Isomeric SMILES: CCCSCC=C
• Molecular Weight: 116.22
• Beilstein: 1(3)1889
• Reaxy-Rn: 1739379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Allyl sulfur compounds

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Allyl sulfur compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Allyl sulfur compounds
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Allyl sulfur compound - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
• 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

Chemical and Physical Properties

• Refractive Index: 1.47
• Flash Point(°C): 30 °C
• Boil Point(°C): 140 °C
• Molecular Weight: 116.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 116.066 Da
• Monoisotopic Mass: 116.066 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 41.400
• 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