Cas no 5969-49-3 (Benzenecarbodithioic acid, 3-methyl-, methyl ester)
5969-49-3 structure
Product Name:Benzenecarbodithioic acid, 3-methyl-, methyl ester
Benzenecarbodithioic acid, 3-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbodithioic acid, 3-methyl-, methyl ester
- methyl 3-methylbenzenecarbodithioate
- 5969-49-3
- Methyl dithio-3-methylbenzoate
- Methyl 3-methylbenzenecarbodithioate #
- DTXSID30342884
- SCHEMBL18267481
- ILILSGSQDKCDAM-UHFFFAOYSA-N
-
- Inchi： 1S/C9H10S2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
- InChI Key： ILILSGSQDKCDAM-UHFFFAOYSA-N
- SMILES： S(C)C(C1=CC=CC(C)=C1)=S
Computed Properties
- Exact Mass: 182.0225
- Monoisotopic Mass: 182.02239267g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 143
- 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: 3.8
- Topological Polar Surface Area: 57.4?2
Experimental Properties
- PSA: 0
Benzenecarbodithioic acid, 3-methyl-, methyl ester Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
5969-49-3 (Benzenecarbodithioic acid, 3-methyl-, methyl ester) Related Products
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