Cas no 5873-86-9 (Benzenecarbothioic acid, O-methyl ester)
5873-86-9 structure
Product Name:Benzenecarbothioic acid, O-methyl ester
Benzenecarbothioic acid, O-methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioic acid, O-methyl ester
- Methyl thiobenzoate
- O-methyl benzenecarbothioate
- O-Methyl thiobenzoate
- Thiobenzoic acid methyl ester
- Thiobenzoic acid O-methyl ester
- DTXSID30342086
- SCHEMBL812710
- Benzoic acid, thio-, O-methyl ester
- Methyl thionobenzoate
- o-Methyl benzenecarbothioate #
- 5873-86-9
-
- Inchi： 1S/C8H8OS/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3
- InChI Key： IXVOVVPVAXAFIV-UHFFFAOYSA-N
- SMILES： S=C(C1C=CC=CC=1)OC
Computed Properties
- Exact Mass: 152.02964
- Monoisotopic Mass: 152.02958605g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 116
- 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: 2.7
- Topological Polar Surface Area: 41.3?2
Experimental Properties
- PSA: 9.23
Benzenecarbothioic acid, O-methyl ester Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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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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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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