Cas no 50900-48-6 (Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]-)
![Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]- structure](https://ossimg.kuujia.com/scimg/51000/50900-48-6x500.png)
50900-48-6 structure
Product Name:Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]-
CAS No:50900-48-6
MF:C17H18O2S2
MW:318.453622341156
CID:363814
PubChem ID:16641005
Update Time:2025-04-19
Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]-
- 2-[4-(2-methylpropylsulfanyl)phenyl]sulfanylbenzoic acid
- DTXSID40586358
- 2-({4-[(2-Methylpropyl)sulfanyl]phenyl}sulfanyl)benzoic acid
- 50900-48-6
-
- Inchi： 1S/C17H18O2S2/c1-12(2)11-20-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
- InChI Key： HCVAWDUPKUXMME-UHFFFAOYSA-N
- SMILES： S(C1C=CC(=CC=1)SC1C=CC=CC=1C(=O)O)CC(C)C
Computed Properties
- Exact Mass: 318.07494
- Monoisotopic Mass: 318.07482216g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 6
- Complexity: 325
- 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: 5.4
- Topological Polar Surface Area: 87.9?2
Experimental Properties
- PSA: 37.3
Benzoic acid, 2-[[4-[(2-methylpropyl)thio]phenyl]thio]- Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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