propyl 2-(3,3-difluoropropylsulfinyl)acetate

C8H14F2O3S — CID 123445853

IUPACpropyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C8H14F2O3S/c1-2-4-13-8(11)6-14(12)5-3-7(9)10/h7H,2-6H2,1H3
InChIKeyIKJSWUDINHZYHN-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.34
Rot. Bonds7

About propyl 2-(3,3-difluoropropylsulfinyl)acetate

propyl 2-(3,3-difluoropropylsulfinyl)acetate (PubChem CID 123445853) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is propyl 2-(3,3-difluoropropylsulfinyl)acetate.

Molecular Properties

Compound Namepropyl 2-(3,3-difluoropropylsulfinyl)acetate
PubChem CID123445853
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Namepropyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C8H14F2O3S/c1-2-4-13-8(11)6-14(12)5-3-7(9)10/h7H,2-6H2,1H3
InChIKeyIKJSWUDINHZYHN-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,3-difluoropropylsulfinyl)acetate?
The IUPAC name of propyl 2-(3,3-difluoropropylsulfinyl)acetate (CID 123445853) is propyl 2-(3,3-difluoropropylsulfinyl)acetate.
What is the SMILES notation for propyl 2-(3,3-difluoropropylsulfinyl)acetate?
The canonical SMILES for propyl 2-(3,3-difluoropropylsulfinyl)acetate is CCCOC(=O)CS(=O)CCC(F)F.
What is the InChIKey of propyl 2-(3,3-difluoropropylsulfinyl)acetate?
The InChIKey is IKJSWUDINHZYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-2-4-13-8(11)6-14(12)5-3-7(9)10/h7H,2-6H2,1H3.
What are the key properties of propyl 2-(3,3-difluoropropylsulfinyl)acetate?
propyl 2-(3,3-difluoropropylsulfinyl)acetate has a molecular weight of 228.26 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,3-difluoropropylsulfinyl)acetate is sourced from PubChem (CID 123445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).