(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione

C15H21F3O3S — CID 91160110

IUPAC(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione
SMILESCCCCCCCC[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h10H,3-9H2,1-2H3/t10?,14-/m1/s1
InChIKeyFKFYSXRSQMMUND-LNUXAPHWSA-N
MW338.39 g/mol
LogP4.09
Rot. Bonds8

About (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione

(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione (PubChem CID 91160110) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione
PubChem CID91160110
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione
SMILESCCCCCCCC[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
InChIInChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h10H,3-9H2,1-2H3/t10?,14-/m1/s1
InChIKeyFKFYSXRSQMMUND-LNUXAPHWSA-N
XLogP4.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione (CID 91160110) is (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione is CCCCCCCC[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O.
What is the InChIKey of (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione?
The InChIKey is FKFYSXRSQMMUND-LNUXAPHWSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-3-4-5-6-7-8-9-14(2)11(19)10(13(21)22-14)12(20)15(16,17)18/h10H,3-9H2,1-2H3/t10?,14-/m1/s1.
What are the key properties of (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione?
(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione has a molecular weight of 338.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione is sourced from PubChem (CID 91160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).