1-Thioglycerol - ≥98.5%(GC), Matrix for FAB-MS and liquid SIMS , CAS No.96-27-5

CAS: 96-27-5 Cat. No.: T109441 Formula: C₃H₈O₂S Molecular Weight: 108.16 Beilstein Registry Number: 1732046 EC Number: 202-495-0 PubChem CID: 7291

GRADE & PURITY ≥98.5%(GC), Matrix for FAB-MS and liquid SIMS

Synonyms

NCGC00260427-01 | 1,2-Propanediol, 3-mercapto- | HSDB 2184 | D92320 | 2,3-Dihydroxypropanethiol | 3-Mercapto-1,2-propanediole | 3-Sulfanyl-1,2-propanediol # | CHEBI:74537 | NSC5370 | NSC-5370 | Monothioglycerol [NF] | Monothioglycerol (NF) | 1-Mercapto-2,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NCGC00260427-01 | 1,2-Propanediol, 3-mercapto- | HSDB 2184 | D92320 | 2,3-Dihydroxypropanethiol | 3-Mercapto-1,2-propanediole | 3-Sulfanyl-1,2-propanediol # | CHEBI:74537 | NSC5370 | NSC-5370 | Monothioglycerol [NF] | Monothioglycerol (NF) | 1-Mercapto-2,

Specifications & Purity

≥98.5%(GC), Matrix for FAB-MS and liquid SIMS

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

≥98.5%(GC)

Names and Identifiers

• Pubchem Sid: 504751293
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751293
• Canonical Smiles: C(C(CS)O)O
• IUPAC Name: 3-sulfanylpropane-1,2-diol
• InChIKey: PJUIMOJAAPLTRJ-UHFFFAOYSA-N
• INCHI: 1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
• Isomeric SMILES: C(C(CS)O)O
• WGK Germany: 3
• RTECS: TY8140000
• PubChem CID: 7291
• UN Number: 2810
• Packing Group: III
• Molecular Weight: 108.16
• Beilstein: 1732046
• Reaxy-Rn: 1732046

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Alkylthiols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Alkylthiol - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• External Descriptors: a small molecule

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(non-human)

Plasmodium falciparum (966862 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 and Air sensitive
• Refractive Index: n20/D 1.525-1.53
• Flash Point(°F): 210.2°F(lit.)
• Flash Point(°C): 99°C(lit.)
• Boil Point(°C): 118°C
• Molecular Weight: 108.160 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 108.025 Da
• Monoisotopic Mass: 108.025 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1