Cas no 676591-81-4 (Benzonitrile, 3-[(4-methylphenyl)sulfinyl]-)
![Benzonitrile, 3-[(4-methylphenyl)sulfinyl]- structure](https://ossimg.kuujia.com/scimg/677000/676591-81-4x500.png)
676591-81-4 structure
Product Name:Benzonitrile, 3-[(4-methylphenyl)sulfinyl]-
CAS No:676591-81-4
MF:C14H11NOS
MW:241.308242082596
CID:394361
PubChem ID:12120379
Update Time:2025-04-19
Benzonitrile, 3-[(4-methylphenyl)sulfinyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 3-[(4-methylphenyl)sulfinyl]-
- 3-(4-methylphenyl)sulfinylbenzonitrile
- 676591-81-4
- DTXSID50477945
-
- Inchi： 1S/C14H11NOS/c1-11-5-7-13(8-6-11)17(16)14-4-2-3-12(9-14)10-15/h2-9H,1H3
- InChI Key： JBFHVPPUYULZSA-UHFFFAOYSA-N
- SMILES： S(C1C=CC=C(C#N)C=1)(C1C=CC(C)=CC=1)=O
Computed Properties
- Exact Mass: 241.05623
- Monoisotopic Mass: 241.05613515g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 324
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 60.1?2
Experimental Properties
- PSA: 40.86
Benzonitrile, 3-[(4-methylphenyl)sulfinyl]- Related Literature
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Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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David B. Cordes,Alexandra M. Z. Slawin,Stefania Righetto,Denis Jacquemin,Eli Zysman-Colman,Véronique Guerchais Dalton Trans., 2018,47, 8292-8300
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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