Cas no 102896-30-0 (Dodecanethioic acid, S-tridecyl ester)
102896-30-0 structure
Product Name:Dodecanethioic acid, S-tridecyl ester
CAS No:102896-30-0
MF:C25H50OS
MW:398.728907108307
CID:1137278
PubChem ID:71332899
Update Time:2025-04-20
Dodecanethioic acid, S-tridecyl ester Chemical and Physical Properties
Names and Identifiers
-
- Dodecanethioic acid, S-tridecyl ester
- S-tridecyl dodecanethioate
- 102896-30-0
- DTXSID40761264
-
- Inchi： 1S/C25H50OS/c1-3-5-7-9-11-13-14-16-18-20-22-24-27-25(26)23-21-19-17-15-12-10-8-6-4-2/h3-24H2,1-2H3
- InChI Key： BPMJTZGLILQEKL-UHFFFAOYSA-N
- SMILES： S(C(CCCCCCCCCCC)=O)CCCCCCCCCCCCC
Computed Properties
- Exact Mass: 398.3585
- Monoisotopic Mass: 398.35823739g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 27
- Rotatable Bond Count: 23
- Complexity: 290
- 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: 11.9
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- PSA: 17.07
Dodecanethioic acid, S-tridecyl ester Related Literature
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
-
Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
102896-30-0 (Dodecanethioic acid, S-tridecyl ester) Related Products
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