Cas no 59416-50-1 (Propanethioic acid, S-(4-mercaptobutyl) ester)
59416-50-1 structure
Product Name:Propanethioic acid, S-(4-mercaptobutyl) ester
CAS No:59416-50-1
MF:C7H14OS2
MW:178.315459728241
CID:338713
PubChem ID:71442951
Update Time:2025-04-19
Propanethioic acid, S-(4-mercaptobutyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Propanethioic acid, S-(4-mercaptobutyl) ester
- S-(4-sulfanylbutyl) propanethioate
- DTXSID90851801
- 59416-50-1
-
- Inchi： 1S/C7H14OS2/c1-2-7(8)10-6-4-3-5-9/h9H,2-6H2,1H3
- InChI Key： BIJNGIRBOSCBFU-UHFFFAOYSA-N
- SMILES： S(C(CC)=O)CCCCS
Computed Properties
- Exact Mass: 178.04872
- Monoisotopic Mass: 178.04860741g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 6
- Complexity: 93.6
- 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: 2.1
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 17.07
Propanethioic acid, S-(4-mercaptobutyl) ester Related Literature
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
59416-50-1 (Propanethioic acid, S-(4-mercaptobutyl) ester) Related Products
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- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
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- 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
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