Cas no 40322-38-1 (2-chloro-1,1-dioxo-3,4-dihydro-2h-1λ6-benzothiepin-5-one)
40322-38-1 structure
Product Name:2-chloro-1,1-dioxo-3,4-dihydro-2h-1λ6-benzothiepin-5-one
CAS No:40322-38-1
MF:C10H9ClO3S
MW:244.694660902023
CID:925634
PubChem ID:315582
Update Time:2025-04-19
2-chloro-1,1-dioxo-3,4-dihydro-2h-1λ6-benzothiepin-5-one Chemical and Physical Properties
Names and Identifiers
-
- 2-chloro-1,1-dioxo-3,4-dihydro-2h-1λ6-benzothiepin-5-one
- 2-chloro-1,1-dioxo-3,4-dihydro-2H-1
- AC1L7RZP
- NSC241056
- NSC-241056
- 40322-38-1
- 2-Chloro-3,4-dihydro-1H-1lambda~6~-benzothiepine-1,1,5(2H)-trione
- DTXSID40311283
-
- Inchi： 1S/C10H9ClO3S/c11-10-6-5-8(12)7-3-1-2-4-9(7)15(10,13)14/h1-4,10H,5-6H2
- InChI Key： ZSAYVCGHHJCOCZ-UHFFFAOYSA-N
- SMILES： ClC1CCC(C2C=CC=CC=2S1(=O)=O)=O
Computed Properties
- Exact Mass: 243.99617
- Monoisotopic Mass: 243.9960930g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 0
- Complexity: 357
- 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: 1.8
- Topological Polar Surface Area: 59.6?2
Experimental Properties
- PSA: 51.21
- LogP: 3.08250
2-chloro-1,1-dioxo-3,4-dihydro-2h-1λ6-benzothiepin-5-one Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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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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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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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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