Cas no 54029-86-6 (Propanenitrile, 3-[(3,4-diaminophenyl)thio]-)
![Propanenitrile, 3-[(3,4-diaminophenyl)thio]- structure](https://ossimg.kuujia.com/scimg/54500/54029-86-6x500.png)
54029-86-6 structure
Product Name:Propanenitrile, 3-[(3,4-diaminophenyl)thio]-
CAS No:54029-86-6
MF:C9H11N3S
MW:193.268739938736
CID:355730
PubChem ID:20362833
Update Time:2025-04-19
Propanenitrile, 3-[(3,4-diaminophenyl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- Propanenitrile, 3-[(3,4-diaminophenyl)thio]-
- 3-(3,4-diaminophenyl)sulfanylpropanenitrile
- 54029-86-6
- 1,2-Diamino-4-(2-cyanoethylthio)benzene
- XIYCJELCHVAZQG-UHFFFAOYSA-N
- DTXSID90606095
- 3-[(3,4-Diaminophenyl)sulfanyl]propanenitrile
- SCHEMBL11630453
-
- Inchi： 1S/C9H11N3S/c10-4-1-5-13-7-2-3-8(11)9(12)6-7/h2-3,6H,1,5,11-12H2
- InChI Key： XIYCJELCHVAZQG-UHFFFAOYSA-N
- SMILES： S(CCC#N)C1C=CC(=C(C=1)N)N
Computed Properties
- Exact Mass: 193.06753
- Monoisotopic Mass: 193.06736854g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 198
- 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: 0.9
- Topological Polar Surface Area: 101?2
Experimental Properties
- PSA: 75.83
Propanenitrile, 3-[(3,4-diaminophenyl)thio]- Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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