2,2'-[PRopane-2,2-diylbis(thio)]diacetic acid - ≥95% , CAS No.4265-58-1

CAS: 4265-58-1 Cat. No.: P589099 Molecular Weight: 224.30 EC Number: 873-166-2 PubChem CID: 12317723

GRADE & PURITY ≥95%

Synonyms

MFCD01830380 | 2,2'-[propane-2,2-diylbis(thio)]diaceticacid | 2-[2-(carboxymethylsulfanyl)propan-2-ylsulfanyl]acetic acid | D70054 | DTXSID701220422 | SCHEMBL8725908 | 2,2'-(propane-2,2-diylbis(thio))diacetic acid | 2,2'-[(1-Methylethylidene)bis(thio)]bis

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD01830380 | 2, 2'-[propane-2, 2-diylbis(thio)]diaceticacid | 2-[2-(carboxymethylsulfanyl)propan-2-ylsulfanyl]acetic acid | D70054 | DTXSID701220422 | SCHEMBL8725908 | 2, 2'-(propane-2, 2-diylbis(thio))diacetic acid | 2, 2'-[(1-Methylethylidene)bis(thio)]bis

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(SCC(=O)O)SCC(=O)O
• IUPAC Name: 2-[2-(carboxymethylsulfanyl)propan-2-ylsulfanyl]acetic acid
• InChIKey: CAYIJDHBFNCNOL-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4S2/c1-7(2,12-3-5(8)9)13-4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• Isomeric SMILES: CC(C)(SCC(=O)O)SCC(=O)O
• PubChem CID: 12317723
• Molecular Weight: 224.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioacetals
      • Subclass Dithioacetals

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioacetals
• Subclass: Dithioacetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithioketals
• Alternative Parents: Fatty acids and conjugates Dicarboxylic acids and derivatives Sulfenyl compounds Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dithioketal - Fatty acid - Dicarboxylic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dithioketals. These are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
• 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

• Molecular Weight: 224.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 224.018 Da
• Monoisotopic Mass: 224.018 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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

References

1. Penghao Zhen, Qiaochu Jiang, Fuchao Yu, Xuan Xu, Qin Wei, Xiaoyang Liu, Xianbao Sun, Gaolin Liang, Jiayi Tong.  (2025)  ROS-differentiated release of Apelin-13 from hydrogel comprehensively treats myocardial ischemia-reperfusion injury.  JOURNAL OF CONTROLLED RELEASE,      [PMID:39842726] [10.1016/j.jconrel.2025.01.039]

2. Rui Cui, Jingwen Zhou, Wei Yang, Yao Chen, Limei Chen, Lei Tan, Feng Zhang, Guangjian Liu, Jie Yu.  (2024)  Ultrasound-Triggered Nanogel Boosts Chemotherapy and Immunomodulation in Colorectal Cancer.  ACS Applied Materials & Interfaces,      [PMID:39660733] [10.1021/acsami.4c13358]