Cas no 95769-28-1 ((1-Adamantylthio)acetic Acid)

(1-Adamantylthio)acetic Acid structure
(1-Adamantylthio)acetic Acid structure
Product Name:(1-Adamantylthio)acetic Acid
CAS No:95769-28-1
MF:C12H18O2S
MW:226.335122585297
MDL:MFCD01821191
CID:879966
PubChem ID:745045
Update Time:2025-07-22

(1-Adamantylthio)acetic Acid Chemical and Physical Properties

Names and Identifiers

    • 2-(Adamantan-1-ylthio)acetic acid
    • (1-Adamantylthio)acetic acid
    • (tricyclo[3.3.1.1~3,7~]dec-1-ylsulfanyl)acetic acid
    • 2-(1-adamantylsulfanyl)acetic acid
    • 2-adamantanylthioacetic acid
    • (1-adamantylsulfanyl)acetic acid
    • 2-(ADAMANTAN-1-YLSULFANYL)ACETIC ACID
    • AKOS000573711
    • CBDivE_015907
    • SR-01000397311
    • HMS1474C06
    • BRD-K89816783-001-01-9
    • Oprea1_421467
    • SCHEMBL1072524
    • AG-664/25027015
    • DMZIQLZIXCFDQQ-UHFFFAOYSA-N
    • MFCD01821191
    • NCGC00175228-01
    • LS-03499
    • ChemDiv3_000402
    • FT-0683235
    • 95769-28-1
    • 2-(Adamantan-1-ylthio)aceticacid
    • (Adamantan-1-ylsulfanyl)-acetic acid
    • CS-0315346
    • DTXSID50353558
    • Oprea1_216081
    • AKOS005257005
    • SR-01000397311-1
    • (adamantan-1-ylsulfanyl)acetic acid
    • acetic acid, (tricyclo[3.3.1.1~3,7~]dec-1-ylthio)-
    • AG-664/31380062
    • ALBB-010349
    • (1-Adamantylthio)acetic Acid
    • MDL: MFCD01821191
    • Inchi: 1S/C12H18O2S/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
    • InChI Key: DMZIQLZIXCFDQQ-UHFFFAOYSA-N
    • SMILES: S(CC(=O)O)C12CC3CC(CC(C3)C1)C2

Computed Properties

  • Exact Mass: 226.10300
  • Monoisotopic Mass: 226.10275099g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 246
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.1
  • Topological Polar Surface Area: 62.6?2

Experimental Properties

  • PSA: 62.60000
  • LogP: 2.77300

(1-Adamantylthio)acetic Acid Security Information

  • HazardClass:IRRITANT

(1-Adamantylthio)acetic Acid Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

(1-Adamantylthio)acetic Acid Pricemore >>

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Additional information on (1-Adamantylthio)acetic Acid

Comprehensive Overview of (1-Adamantylthio)acetic Acid (CAS No. 95769-28-1): Properties, Applications, and Innovations

(1-Adamantylthio)acetic Acid (CAS No. 95769-28-1) is a sulfur-containing derivative of adamantane, a structurally unique hydrocarbon known for its diamond-like cage framework. This compound has garnered significant attention in pharmaceutical and material science research due to its adamantylthio moiety, which imparts exceptional stability and reactivity. The acetic acid functional group further enhances its versatility, making it a valuable intermediate in synthetic chemistry. Researchers often explore its potential in drug design, particularly for targeting enzyme inhibition and bioconjugation applications.

In recent years, the demand for adamantane-based compounds has surged, driven by their applications in antiviral therapies and nanomaterials. A 2023 study highlighted the role of (1-Adamantylthio)acetic Acid in developing prodrugs with improved bioavailability, addressing a key challenge in drug delivery systems. This aligns with the growing trend of precision medicine, where tailored molecular structures are critical. Additionally, its thioether linkage offers unique opportunities in polymer chemistry, enabling the synthesis of high-performance materials with enhanced thermal stability.

The compound’s CAS No. 95769-28-1 is frequently searched in databases like SciFinder and Reaxys, reflecting its relevance in organic synthesis. Users often inquire about its solubility (notably in polar solvents like DMSO) and melting point (reported at 148–150°C), which are critical for lab-scale applications. Another hot topic is its green chemistry potential—researchers are optimizing its synthesis to reduce hazardous byproducts, aligning with sustainability goals. This focus on eco-friendly methods resonates with broader industry shifts toward green solvents and catalytic efficiency.

From a commercial perspective, (1-Adamantylthio)acetic Acid is supplied by specialty chemical vendors, with purity levels (>98%) tailored for high-throughput screening and medicinal chemistry. Its pricing trends are often linked to adamantane feedstock availability, a point of interest for supply chain analysts. Notably, patents filed between 2020–2023 emphasize its utility in biodegradable polymers, a sector projected to grow at 12% CAGR. Such data underscores its cross-disciplinary appeal, bridging pharma and advanced materials.

Looking ahead, innovations in crystal engineering and computational modeling are expected to unlock new applications for CAS No. 95769-28-1. For instance, its hydrogen-bonding capacity is being explored for co-crystal formation, a technique gaining traction in API formulation. As the scientific community prioritizes structure-activity relationships, this compound’s hybrid adamantane-thioacetic architecture positions it as a focal point for next-gen therapeutics and smart materials.

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