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CAS 7530-93-0

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CHEMISTRY

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BUILDING BLOCK

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Also known as: Thiopalmitic acid, 7530-93-0, Tetradecylthio-acetic acid, Hexadecanethioic o-acid, Hexadecanethioic acid, Acetic acid,2-(tetradecylthio)-

Molecular Formula

C₁₆H₃₂OS

Molecular Weight

272.5 g/mol

InChI Key

KPUXJBYSYFEKKB-UHFFFAOYSA-N

CAS 7530-93-0

1 2D Structure

CAS 7530-93-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecanethioic S-acid

2.1.2 InChI

InChI=1S/C16H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

2.1.3 InChI Key

KPUXJBYSYFEKKB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)S

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Thiopalmitic Acid

2.2.2 Depositor-Supplied Synonyms

1. Thiopalmitic Acid

2. 7530-93-0

3. Tetradecylthio-acetic Acid

4. Hexadecanethioic O-acid

5. Hexadecanethioic Acid

6. Acetic Acid,2-(tetradecylthio)-

7. Starbld0039949

8. Schembl207757

9. Dtxsid90332145

10. Zinc64539401

11. Akos015900333

12. Db-047543

13. Ft-0675187

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₂OS
Molecular Weight	272.5 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Exact Mass	272.21738681 g/mol
Monoisotopic Mass	272.21738681 g/mol
Topological Polar Surface Area	18.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	180
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

BUILDING BLOCK

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