3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one

C13H15F9OS — CID 157498628

IUPAC3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one
SMILESCC1CC(C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)SC1=O
InChIInChI=1S/C13H15F9OS/c1-7-6-8(24-9(7)23)10(14,15)2-3-11(16,17)12(18,19)4-5-13(20,21)22/h7-8H,2-6H2,1H3
InChIKeyBYDFOWDAWQVLIH-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.68
Rot. Bonds7

About 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one

3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one (PubChem CID 157498628) has the molecular formula C13H15F9OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one.

Molecular Properties

Compound Name3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one
PubChem CID157498628
Molecular FormulaC13H15F9OS
Molecular Weight390.31 g/mol
Exact Mass390.07
IUPAC Name3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one
SMILESCC1CC(C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)SC1=O
InChIInChI=1S/C13H15F9OS/c1-7-6-8(24-9(7)23)10(14,15)2-3-11(16,17)12(18,19)4-5-13(20,21)22/h7-8H,2-6H2,1H3
InChIKeyBYDFOWDAWQVLIH-UHFFFAOYSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one?
The IUPAC name of 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one (CID 157498628) is 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one.
What is the SMILES notation for 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one?
The canonical SMILES for 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one is CC1CC(C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)SC1=O.
What is the InChIKey of 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one?
The InChIKey is BYDFOWDAWQVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F9OS/c1-7-6-8(24-9(7)23)10(14,15)2-3-11(16,17)12(18,19)4-5-13(20,21)22/h7-8H,2-6H2,1H3.
What are the key properties of 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one?
3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one has a molecular weight of 390.31 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,4,4,5,5,8,8,8-nonafluorooctyl)thiolan-2-one is sourced from PubChem (CID 157498628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).