1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone

C7H11F2NO2S — CID 126794522

IUPAC1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C7H11F2NO2S/c1-13-2-5(11)10-3-7(12,4-10)6(8)9/h6,12H,2-4H2,1H3
InChIKeySMCZBNFERCMVJV-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.19
Rot. Bonds3

About 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone

1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone (PubChem CID 126794522) has the molecular formula C7H11F2NO2S and a molecular weight of 211.23 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone
PubChem CID126794522
Molecular FormulaC7H11F2NO2S
Molecular Weight211.23 g/mol
Exact Mass211.05
IUPAC Name1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C7H11F2NO2S/c1-13-2-5(11)10-3-7(12,4-10)6(8)9/h6,12H,2-4H2,1H3
InChIKeySMCZBNFERCMVJV-UHFFFAOYSA-N
XLogP0.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone (CID 126794522) is 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC(O)(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is SMCZBNFERCMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2S/c1-13-2-5(11)10-3-7(12,4-10)6(8)9/h6,12H,2-4H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone?
1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 211.23 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 126794522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).