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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 148757-88-4, 4,4,5,5,5-pentafluoro-1-pentanethiol, 1-pentanethiol, 4,4,5,5,5-pentafluoro-, 4,4,5,5,5-pentafluoropentan-1-thiol, Pentafluoro-1-pentanethiol, Schembl2318004

Molecular Formula

C₅H₇F₅S

Molecular Weight

194.17 g/mol

InChI Key

OZRFWLLFSGXBOH-UHFFFAOYSA-N

1 2D Structure

148757-88-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4,5,5,5-pentafluoropentane-1-thiol

2.1.2 InChI

InChI=1S/C5H7F5S/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2

2.1.3 InChI Key

OZRFWLLFSGXBOH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CC(C(F)(F)F)(F)F)CS

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 148757-88-4

2. 4,4,5,5,5-pentafluoro-1-pentanethiol

3. 1-pentanethiol, 4,4,5,5,5-pentafluoro-

4. 4,4,5,5,5-pentafluoropentan-1-thiol

5. Pentafluoro-1-pentanethiol

6. Schembl2318004

7. Dtxsid50456573

8. Bcp06951

9. Mfcd07368915

10. Zinc38293050

11. Akos006285067

12. Ac-8873

13. Bs-52456

14. Db-028627

15. Cs-0238312

16. Ft-0744966

17. E85431

18. 757p884

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₇F₅S
Molecular Weight	194.17 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	194.01886221 g/mol
Monoisotopic Mass	194.01886221 g/mol
Topological Polar Surface Area	1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	119
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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