4-(Methylthio)benzaldehyde - ≥95% , CAS No.3446-89-7

CAS: 3446-89-7 Cat. No.: P133663 Molecular Weight: 152.21 Beilstein Registry Number: 8(1)533 EC Number: 222-365-7 PubChem CID: 76985

GRADE & PURITY ≥95%

Synonyms

1TVQ11BIY8 | CAS-3446-89-7 | Quinoline, 4-amino- | 4-(Methylsulfanyl)benzaldehyde | EN300-20437 | UNII-1TVQ11BIY8 | J-019619 | PS-3197 | InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | BB 0322721 | M0739 | HMS3039L09 | Acetylphenylglycin | EINECS 222-3

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1TVQ11BIY8 | CAS-3446-89-7 | Quinoline, 4-amino- | 4-(Methylsulfanyl)benzaldehyde | EN300-20437 | UNII-1TVQ11BIY8 | J-019619 | PS-3197 | InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H, 1H3 | BB 0322721 | M0739 | HMS3039L09 | Acetylphenylglycin | EINECS 222-3

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504755129
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755129
• Canonical Smiles: CSC1=CC=C(C=C1)C=O
• IUPAC Name: 4-methylsulfanylbenzaldehyde
• InChIKey: QRVYABWJVXXOTN-UHFFFAOYSA-N
• INCHI: 1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
• Isomeric SMILES: CSC1=CC=C(C=C1)C=O
• WGK Germany: 3
• PubChem CID: 76985
• Molecular Weight: 152.21
• Beilstein: 8(1)533
• Reaxy-Rn: 636158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Benzaldehydes Alkylarylthioethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Benzoyl - Benzaldehyde - Alkylarylthioether - Aryl-aldehyde - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

• Solubility: Not miscible in water.
• Sensitivity: Moisture and Air sensitive.
• Refractive Index: 1.65
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 153 °C/17 mmHg
• Molecular Weight: 152.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.03 Da
• Monoisotopic Mass: 152.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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. Zhaoxian Tang, Yanjing Gao, Shengling Jiang, Jun Nie, Fang Sun.  (2022)  Cinnamoylformate derivatives photoinitiators with excellent photobleaching ability and cytocompatibility for visible LED photopolymerization.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2022.106969]

2. Shichao Xu, Xiaojing Zeng, Songlin Dai, Jing Wang, Yuxiang Chen, Jie Song, Yunfei Shi, Xian Cheng, Shengliang Liao, Zhendong Zhao.  (2020)  Turpentine Derived Secondary Amines for Sustainable Crop Protection: Synthesis, Activity Evaluation and QSAR Study.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32975941] [10.1021/acs.jafc.0c01909]

3. Shan Wu, Jian Shi, Qian Duan, Ludan Shang, Xiaodong Zhang, Yuhan Duan.  (2025)  Thermosensitive four-arm star-shaped copolymers with phthalocyanine as core and porphyrin copolymer as arms was used as visible light photocatalyst.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2025.116009]

4. Wuyan Hou, Lichao Li, Chang Liu, Boying Ding, Jiahao Cui, Longni Chen, Yuan Qiu, Zhiqiang Jiao, Juan Zhang, Shougen Yin, Xiaoming Wu.  (2025)  Symmetry-Engineered Multifunctional Hemicyanine Hole Transport Material for High Performance Blue Perovskite Light-Emitting Diodes.  ACS Applied Materials & Interfaces,      [PMID:40754708] [10.1021/acsami.5c09121]