4,5-Dihydro-3(2H)-thiophenone - ≥98% , CAS No.1003-04-9

CAS: 1003-04-9 Cat. No.: D106839 Molecular Weight: 102.15 Beilstein Registry Number: 105201 EC Number: 213-698-9

GRADE & PURITY ≥98%

Synonyms

Tetrahydrothiophen-3-one | Q-100017 | Dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one) | DIHYDRO-3(2H)THIOPHENONE, 4,5- | UNII-0E9MKH53DV | 0E9MKH53DV | A800092 | BBL027522 | NSC241151 | NSC-241151 | HY-W010594 | PS-9308 | D3511 | FEMA No. 3266 | STL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application：

4,5-Dihydro-3(2H)-thiophenone is a volatile organic sulfur compound (VOSC) produced by basidiomycetous yeasts.

Specifications

Synonyms

Tetrahydrothiophen-3-one | Q-100017 | Dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one) | DIHYDRO-3(2H)THIOPHENONE, 4, 5- | UNII-0E9MKH53DV | 0E9MKH53DV | A800092 | BBL027522 | NSC241151 | NSC-241151 | HY-W010594 | PS-9308 | D3511 | FEMA No. 3266 | STL

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753759
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753759
• Canonical Smiles: C1CSCC1=O
• IUPAC Name: thiolan-3-one
• InChIKey: DSXFPRKPFJRPIB-UHFFFAOYSA-N
• INCHI: 1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
• Isomeric SMILES: C1CSCC1=O
• WGK Germany: 3
• Molecular Weight: 102.15
• Beilstein: 105201
• Reaxy-Rn: 105201
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105201&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Cyclic ketones Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiolane - Cyclic ketone - Ketone - Dialkylthioether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.528
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Boil Point(°C): 175°C
• Molecular Weight: 102.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 102.014 Da
• Monoisotopic Mass: 102.014 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 69.900
• 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