Cas no 17689-16-6 (Thiepan-2-one)
Thiepan-2-one structure
Product Name:Thiepan-2-one
CAS No:17689-16-6
MF:C6H10OS
MW:130.208000659943
CID:1364339
PubChem ID:87242
Update Time:2025-04-20
Thiepan-2-one Chemical and Physical Properties
Names and Identifiers
-
- Thiepan-2-one
- AC1Q6HW4
- BRN 6855682
- SureCN1024256
- 2-Thiepanone
- thiohexanolide
- AC1L3D8I
- SureCN1024258
- AC1Q6HW4; BRN 6855682; SureCN1024256; 2-Thiepanone; thiohexanolide; AC1L3D8I; SureCN1024258;
- ε-Thiocaprolactone
- DTXSID70170204
- 17689-16-6
- SCHEMBL1024258
- Hexanoic acid, 6-mercapto-, epsilon-(thiolactone)
-
- Inchi： 1S/C6H10OS/c7-6-4-2-1-3-5-8-6/h1-5H2
- InChI Key： UCUOVADUXMCWOM-UHFFFAOYSA-N
- SMILES： S1C(CCCCC1)=O
Computed Properties
- Exact Mass: 130.0453
- Monoisotopic Mass: 130.04523611g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 0
- Complexity: 90.5
- 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: 1.4
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- Density: 1.025 (estimate)
- Boiling Point: 210.93°C (rough estimate)
- Refractive Index: 1.5115 (estimate)
- PSA: 17.07
Thiepan-2-one Related Literature
-
Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
-
Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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