S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate

C11H17F5OS — CID 123493169

IUPACS-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F5OS/c1-8(2)7-9(17)18-6-4-3-5-10(12,13)11(14,15)16/h8H,3-7H2,1-2H3
InChIKeyGETSKKIOQOLHCS-UHFFFAOYSA-N
MW292.31 g/mol
LogP4.66
Rot. Bonds7

About S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate

S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate (PubChem CID 123493169) has the molecular formula C11H17F5OS and a molecular weight of 292.31 g/mol. Its IUPAC name is S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate.

Molecular Properties

Compound NameS-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate
PubChem CID123493169
Molecular FormulaC11H17F5OS
Molecular Weight292.31 g/mol
Exact Mass292.09
IUPAC NameS-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F5OS/c1-8(2)7-9(17)18-6-4-3-5-10(12,13)11(14,15)16/h8H,3-7H2,1-2H3
InChIKeyGETSKKIOQOLHCS-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate?
The IUPAC name of S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate (CID 123493169) is S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate.
What is the SMILES notation for S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate?
The canonical SMILES for S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate is CC(C)CC(=O)SCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate?
The InChIKey is GETSKKIOQOLHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5OS/c1-8(2)7-9(17)18-6-4-3-5-10(12,13)11(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate?
S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate has a molecular weight of 292.31 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate is sourced from PubChem (CID 123493169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).