Cas no 5413-66-1 (Butanedioic acid,2-(pentylthio)-)
5413-66-1 structure
Product Name:Butanedioic acid,2-(pentylthio)-
CAS No:5413-66-1
MF:C9H16O4S
MW:220.285942077637
CID:381535
PubChem ID:222225
Update Time:2025-04-19
Butanedioic acid,2-(pentylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid,2-(pentylthio)-
- 2-pentylsulfanylbutanedioic acid
- (+-)-Pentylmercapto-bernsteinsaeure
- (+-)-pentylsulfanyl-succinic acid
- 2-(n-Pentylthio)-bernsteinsaeure
- 2-(pentylsulfanyl)butanedioic acid
- AC1L5BHN
- AC1Q5SXI
- CTK4J9732
- NSC48910
- NSC7800
- Pentyl-(1)-mercapto-bernsteinsaeure
- DTXSID00278505
- NSC-48910
- 2-(pentylsulfanyl)succinic acid
- NSC-7800
- SCHEMBL11941045
- 5413-66-1
-
- Inchi： 1S/C9H16O4S/c1-2-3-4-5-14-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
- InChI Key： HQYPQYPNUGRPSM-UHFFFAOYSA-N
- SMILES： S(C(C(=O)O)CC(=O)O)CCCCC
Computed Properties
- Exact Mass: 220.07698
- Monoisotopic Mass: 220.07693016g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 8
- Complexity: 193
- 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: 1.8
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- PSA: 74.6
Butanedioic acid,2-(pentylthio)- Related Literature
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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