3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one

C9H12F4OS — CID 158047941

IUPAC3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one
SMILESCC1CC(C(F)(F)CC(C)(F)F)SC1=O
InChIInChI=1S/C9H12F4OS/c1-5-3-6(15-7(5)14)9(12,13)4-8(2,10)11/h5-6H,3-4H2,1-2H3
InChIKeyFJDHXEWWOYZJRL-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.34
Rot. Bonds3

About 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one

3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one (PubChem CID 158047941) has the molecular formula C9H12F4OS and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one.

Molecular Properties

Compound Name3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one
PubChem CID158047941
Molecular FormulaC9H12F4OS
Molecular Weight244.25 g/mol
Exact Mass244.05
IUPAC Name3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one
SMILESCC1CC(C(F)(F)CC(C)(F)F)SC1=O
InChIInChI=1S/C9H12F4OS/c1-5-3-6(15-7(5)14)9(12,13)4-8(2,10)11/h5-6H,3-4H2,1-2H3
InChIKeyFJDHXEWWOYZJRL-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one?
The IUPAC name of 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one (CID 158047941) is 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one.
What is the SMILES notation for 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one?
The canonical SMILES for 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one is CC1CC(C(F)(F)CC(C)(F)F)SC1=O.
What is the InChIKey of 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one?
The InChIKey is FJDHXEWWOYZJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4OS/c1-5-3-6(15-7(5)14)9(12,13)4-8(2,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one?
3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one has a molecular weight of 244.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,3,3-tetrafluorobutyl)thiolan-2-one is sourced from PubChem (CID 158047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).