Cas no 624734-63-0 (Thiocyanic acid, 5-bromo-1H-indol-3-yl ester)
624734-63-0 structure
Product Name:Thiocyanic acid, 5-bromo-1H-indol-3-yl ester
CAS No:624734-63-0
MF:C9H5BrN2S
MW:253.118399381638
CID:1637544
PubChem ID:11288228
Update Time:2025-04-21
Thiocyanic acid, 5-bromo-1H-indol-3-yl ester Chemical and Physical Properties
Names and Identifiers
-
- Thiocyanic acid, 5-bromo-1H-indol-3-yl ester
- 5-bromo-3-thiocyanato-1H-indole
- CHEMBL3823039
- 624734-63-0
-
- Inchi： 1S/C9H5BrN2S/c10-6-1-2-8-7(3-6)9(4-12-8)13-5-11/h1-4,12H
- InChI Key： QPFYUPVTSGMSAV-UHFFFAOYSA-N
- SMILES： BrC1C=CC2=C(C=1)C(=CN2)SC#N
Computed Properties
- Exact Mass: 251.93575
- Monoisotopic Mass: 251.93568g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 237
- 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: 3.3
- Topological Polar Surface Area: 64.9?2
Experimental Properties
- PSA: 39.58
Thiocyanic acid, 5-bromo-1H-indol-3-yl ester Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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