3-(Amidinothio)-1-propanesulfonic acid - ≥97% , CAS No.21668-81-5

CAS: 21668-81-5 Cat. No.: A121968 Molecular Weight: 198.26 EC Number: 244-520-8

GRADE & PURITY ≥97%

Synonyms

1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]- | AS-15156 | AKOS015897506 | 3-(Amidinothio)-1-propanesulfonic acid | 3-(Carbamimidoylthio)propane-1-sulfonicacid | UPS(OiAoea+/-u>>CEaAUNI) | 1-Propanesulfonic acid, 3-((aminoiminomethyl)thio)- | 3-(car

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]- | AS-15156 | AKOS015897506 | 3-(Amidinothio)-1-propanesulfonic acid | 3-(Carbamimidoylthio)propane-1-sulfonicacid | UPS(OiAoea+/-u>>CEaAUNI) | 1-Propanesulfonic acid, 3-((aminoiminomethyl)thio)- | 3-(car

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755970
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755970
• Canonical Smiles: C(CSC(=N)N)CS(=O)(=O)O
• IUPAC Name: 3-carbamimidoylsulfanylpropane-1-sulfonic acid
• InChIKey: MQLJIOAPXLAGAP-UHFFFAOYSA-N
• INCHI: 1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
• Isomeric SMILES: C(CSC(=N)N)CS(=O)(=O)O
• WGK Germany: 3
• Molecular Weight: 198.26
• Reaxy-Rn: 1877309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877309&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Imine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen 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

• Melt Point(°C): 254-256°C
• Molecular Weight: 198.300 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 198.013 Da
• Monoisotopic Mass: 198.013 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 218.000
• 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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