Cas no 138468-63-0 (2-(Hexylthio)-6-methylpyrimidin-4(1H)-one)
138468-63-0 structure
Product Name:2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CAS No:138468-63-0
MF:C11H18N2OS
MW:226.338421344757
CID:2773048
PubChem ID:135412234
Update Time:2025-04-21
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one Chemical and Physical Properties
Names and Identifiers
-
- AKOS002264150
- 138468-63-0
- CHEMBL4442902
- BDBM50511050
- ST50189364
- 2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
- SR-01000471165
- 2-(HEXYLSULFANYL)-6-METHYL-3,4-DIHYDROPYRIMIDIN-4-ONE
- DTXSID30364420
- SR-01000471165-1
-
- Inchi： 1S/C11H18N2OS/c1-3-4-5-6-7-15-11-12-9(2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14)
- InChI Key： BVHSWWDTJRBRKS-UHFFFAOYSA-N
- SMILES： S(C1=NC(C)=CC(N1)=O)CCCCCC
Computed Properties
- Exact Mass: 226.11398438Da
- Monoisotopic Mass: 226.11398438Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 284
- 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: 2.9
- Topological Polar Surface Area: 66.8?2
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one Related Literature
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Richa Sardessai,Shobhana Krishnaswamy,Mysore S. Shashidhar CrystEngComm, 2012,14, 8010-8016
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