Cas no 5441-78-1 (1-(7h-purin-6-ylsulfanyl)propan-2-one)
5441-78-1 structure
Product Name:1-(7h-purin-6-ylsulfanyl)propan-2-one
CAS No:5441-78-1
MF:C8H8N4OS
MW:208.240319252014
CID:1588749
PubChem ID:521506
Update Time:2025-04-21
1-(7h-purin-6-ylsulfanyl)propan-2-one Chemical and Physical Properties
Names and Identifiers
-
- 1-(7h-purin-6-ylsulfanyl)propan-2-one
- 1-(7(9)H-purin-6-ylsulfanyl)-propan-2-one
- STOCK2S-37682
- 2-Propanone, (purin-6-ylthio)-
- 2-Propanone, 6-purinylthio)-
- CTK1H0606
- AC1LAVOE
- MLS000079257
- HMS2162M06
- 1-(7(9)H-purin-6-ylsulfanyl)-propan-2-one; STOCK2S-37682; 2-Propanone, (purin-6-ylthio)-; 2-Propanone, 6-purinylthio)-; CTK1H0606; AC1LAVOE; MLS000079257; HMS2162M06;
- 1-((7H-Purin-6-yl)thio)propan-2-one
- SR-01000467010-1
- 1-(7H-purin-6-ylthio)acetone
- DS-013582
- NSC-20914
- 6-acetylmethylthiopurine
- DTXSID70334662
- CHEMBL1331748
- SMR000040700
- cid_521506
- BDBM39215
- 2-Propanone, 1-(1H-purin-6-ylthio)-
- HMS3312E02
- 1-(7H-purin-6-ylthio)-2-propanone
- AKOS016027719
- 5441-78-1
- NSC20914
- AKOS005611945
- STK795907
- SR-01000467010
- 1-(9H-purin-6-ylsulfanyl)propan-2-one
-
- Inchi： 1S/C8H8N4OS/c1-5(13)2-14-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,9,10,11,12)
- InChI Key： RSMPCQAGEDQKEV-UHFFFAOYSA-N
- SMILES： S(CC(C)=O)C1=C2C(=NC=N1)N=CN2
Computed Properties
- Exact Mass: 208.04204
- Monoisotopic Mass: 208.041882
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 225
- 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: 96.8
Experimental Properties
- Density: 1.55
- Boiling Point: 348.2°C at 760 mmHg
- Flash Point: 164.4°C
- Refractive Index: 1.756
- PSA: 66.51
- LogP: 1.03400
1-(7h-purin-6-ylsulfanyl)propan-2-one Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
David B. Cordes,Alexandra M. Z. Slawin,Stefania Righetto,Denis Jacquemin,Eli Zysman-Colman,Véronique Guerchais Dalton Trans., 2018,47, 8292-8300
-
Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
-
Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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