Cas no 6996-88-9 (1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester)
6996-88-9 structure
Product Name:1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester
CAS No:6996-88-9
MF:C14H19NOS
MW:249.371762514114
CID:391057
PubChem ID:54144267
Update Time:2025-04-19
1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester
- S-benzyl azepane-1-carbothioate
- 6996-88-9
- SCHEMBL11716658
- DTXSID10709315
-
- Inchi： 1S/C14H19NOS/c16-14(15-10-6-1-2-7-11-15)17-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
- InChI Key： ODGGRLIOIWAAFU-UHFFFAOYSA-N
- SMILES： S(CC1C=CC=CC=1)C(N1CCCCCC1)=O
Computed Properties
- Exact Mass: 249.11887
- Monoisotopic Mass: 249.11873540g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 230
- 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: 3.4
- Topological Polar Surface Area: 45.6?2
Experimental Properties
- PSA: 20.31
1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
6996-88-9 (1H-Azepine-1-carbothioic acid, hexahydro-, S-(phenylmethyl) ester) Related Products
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