3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one

C13H11F13OS — CID 138747037

IUPAC3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one
SMILESCC1CC(C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)CC(F)(F)F)SC1=O
InChIInChI=1S/C13H11F13OS/c1-5-2-6(28-7(5)27)12(23,24)13(25,26)10(18,19)3-8(14,15)9(16,17)4-11(20,21)22/h5-6H,2-4H2,1H3
InChIKeyMEPWPEMPAGIGKO-UHFFFAOYSA-N
MW462.27 g/mol
LogP6.17
Rot. Bonds7

About 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one

3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one (PubChem CID 138747037) has the molecular formula C13H11F13OS and a molecular weight of 462.27 g/mol. Its IUPAC name is 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one.

Molecular Properties

Compound Name3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one
PubChem CID138747037
Molecular FormulaC13H11F13OS
Molecular Weight462.27 g/mol
Exact Mass462.03
IUPAC Name3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one
SMILESCC1CC(C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)CC(F)(F)F)SC1=O
InChIInChI=1S/C13H11F13OS/c1-5-2-6(28-7(5)27)12(23,24)13(25,26)10(18,19)3-8(14,15)9(16,17)4-11(20,21)22/h5-6H,2-4H2,1H3
InChIKeyMEPWPEMPAGIGKO-UHFFFAOYSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 56.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one?
The IUPAC name of 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one (CID 138747037) is 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one.
What is the SMILES notation for 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one?
The canonical SMILES for 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one is CC1CC(C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)CC(F)(F)F)SC1=O.
What is the InChIKey of 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one?
The InChIKey is MEPWPEMPAGIGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13OS/c1-5-2-6(28-7(5)27)12(23,24)13(25,26)10(18,19)3-8(14,15)9(16,17)4-11(20,21)22/h5-6H,2-4H2,1H3.
What are the key properties of 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one?
3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one has a molecular weight of 462.27 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,2,2,3,3,5,5,6,6,8,8,8-tridecafluorooctyl)thiolan-2-one is sourced from PubChem (CID 138747037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).