Cas no 6188-77-8 (Butanedioic acid, (octylthio)-)
6188-77-8 structure
Product Name:Butanedioic acid, (octylthio)-
CAS No:6188-77-8
MF:C12H22O4S
MW:262.365683078766
CID:463779
PubChem ID:13694418
Update Time:2025-04-19
Butanedioic acid, (octylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, (octylthio)-
- 2-octylsulfanylbutanedioic acid
- SCHEMBL11044722
- DTXSID40546896
- 2-(OCTYLSULFANYL)BUTANEDIOIC ACID
- 6188-77-8
-
- Inchi： 1S/C12H22O4S/c1-2-3-4-5-6-7-8-17-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
- InChI Key： ZBYBYTXDSXXLNW-UHFFFAOYSA-N
- SMILES： S(C(C(=O)O)CC(=O)O)CCCCCCCC
Computed Properties
- Exact Mass: 262.12396
- Monoisotopic Mass: 262.12388035g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 11
- Complexity: 231
- 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: 3.4
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- PSA: 74.6
Butanedioic acid, (octylthio)- Related Literature
-
Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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