Cas no 77693-03-9 (2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid)
![2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid structure](https://ossimg.kuujia.com/scimg/78000/77693-03-9x500.png)
77693-03-9 structure
Product Name:2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid
CAS No:77693-03-9
MF:C18H16O3S
MW:312.382843971252
CID:1788464
PubChem ID:53709
Update Time:2025-04-21
2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid
- 2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
- DTXSID10998883
- CHEMBL10633
- BRN 5087867
- 10,11-Dihydro-alpha,8-dimethyl-11-oxo-dibenzo(b,f)thiepin-2-acetic acid
- 77693-03-9
- Propionic acid, 2-(8-methyl-10,11-dihydro-11-oxodibenzo(b,f)thiepin-2-yl)-
- 2-(8-Methyl-10,11-dihydro-11-oxodibenzo(b,f)thiepin-2-yl)propionic acid
- DIBENZO(b,f)THIEPIN-2-ACETIC ACID, 10,11-DIHYDRO-alpha,8-DIMETHYL-11-OXO-
- SCHEMBL11332233
-
- Inchi： 1S/C18H16O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
- InChI Key： HPAFMJRQXOLETH-UHFFFAOYSA-N
- SMILES： S1C2C=CC(C)=CC=2CC(C2C=C(C=CC1=2)C(C(=O)O)C)=O
Computed Properties
- Exact Mass: 312.08201554g/mol
- Monoisotopic Mass: 312.08201554g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 2
- Complexity: 450
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.8
- Topological Polar Surface Area: 79.7?2
2-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid Related Literature
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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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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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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