1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one

C8H13F2NOS — CID 164555648

IUPAC1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one
SMILESCC(CS)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H13F2NOS/c1-6(3-13)2-7(12)11-4-8(9,10)5-11/h6,13H,2-5H2,1H3
InChIKeyXFIZIMIUSRCMIF-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.42
Rot. Bonds3

About 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one

1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one (PubChem CID 164555648) has the molecular formula C8H13F2NOS and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one
PubChem CID164555648
Molecular FormulaC8H13F2NOS
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one
SMILESCC(CS)CC(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H13F2NOS/c1-6(3-13)2-7(12)11-4-8(9,10)5-11/h6,13H,2-5H2,1H3
InChIKeyXFIZIMIUSRCMIF-UHFFFAOYSA-N
XLogP1.42
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one (CID 164555648) is 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one is CC(CS)CC(=O)N1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one?
The InChIKey is XFIZIMIUSRCMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS/c1-6(3-13)2-7(12)11-4-8(9,10)5-11/h6,13H,2-5H2,1H3.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one?
1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one has a molecular weight of 209.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-3-methyl-4-sulfanylbutan-1-one is sourced from PubChem (CID 164555648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).