Cas no 89079-61-8 (5-Pyrimidinecarbonitrile, 2-(methylthio)-4-phenyl-)
89079-61-8 structure
Product Name:5-Pyrimidinecarbonitrile, 2-(methylthio)-4-phenyl-
CAS No:89079-61-8
MF:C12H9N3S
MW:227.284960508347
CID:613210
PubChem ID:13114187
Update Time:2025-04-19
5-Pyrimidinecarbonitrile, 2-(methylthio)-4-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarbonitrile, 2-(methylthio)-4-phenyl-
- 2-methylsulfanyl-4-phenylpyrimidine-5-carbonitrile
- 89079-61-8
- SCHEMBL9438517
- DTXSID70518925
- 2-(Methylsulfanyl)-4-phenylpyrimidine-5-carbonitrile
- 2-(Methylthio)-4-phenylpyrimidine-5-carbonitrile
- phenyl-2-(methylthio)-pyrimidine-5-carbonitrile
-
- Inchi： 1S/C12H9N3S/c1-16-12-14-8-10(7-13)11(15-12)9-5-3-2-4-6-9/h2-6,8H,1H3
- InChI Key： KGHUHRQINPEYLE-UHFFFAOYSA-N
- SMILES： S(C)C1=NC=C(C#N)C(C2C=CC=CC=2)=N1
Computed Properties
- Exact Mass: 227.05171847g/mol
- Monoisotopic Mass: 227.05171847g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 267
- 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: 2.4
- Topological Polar Surface Area: 74.9?2
5-Pyrimidinecarbonitrile, 2-(methylthio)-4-phenyl- Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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