Cas no 126651-92-1 (Benzenecarbothioicacid, 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethyl-, S-methyl ester (9CI))
126651-92-1 structure
Product Name:Benzenecarbothioicacid, 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethyl-, S-methyl ester (9CI)
CAS No:126651-92-1
MF:C14H20O4S
MW:284.371203422546
CID:178470
PubChem ID:164225
Update Time:2025-04-19
Benzenecarbothioicacid, 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethyl-, S-methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioicacid, 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethyl-, S-methyl ester (9CI)
- resorthiomycin
- S-Methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzenecarb othioate
- 6-Acetyl-4-(3-hydroxybutyl)-2-methyl-5-methylthioresorcinol
- Ethanone, 1-(2,4-dihydroxy-5-(3-hydroxybutyl)-3-methyl-6-(methylthio)phenyl)-
- 2,4-Dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylthiobenzoic acid S-methyl ester
- s-methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzenecarbothioate
- 126651-92-1
- DTXSID00925648
- S-Methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzene-1-carbothioate
-
- Inchi： 1S/C14H20O4S/c1-7(15)5-6-10-8(2)11(14(18)19-4)13(17)9(3)12(10)16/h7,15-17H,5-6H2,1-4H3
- InChI Key： YIKHKZNDXADDGL-UHFFFAOYSA-N
- SMILES： S(C)C(C1=C(C(C)=C(C(=C1C)CCC(C)O)O)O)=O
Computed Properties
- Exact Mass: 284.1083
- Monoisotopic Mass: 284.108
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 5
- Complexity: 310
- 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: 3.3
- Topological Polar Surface Area: 103?2
Experimental Properties
- Density: 1.246
- Boiling Point: 479.2°Cat760mmHg
- Flash Point: 243.6°C
- Refractive Index: 1.599
- PSA: 77.76
Benzenecarbothioicacid, 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethyl-, S-methyl ester (9CI) Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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