ethyl 2-(3,3-difluoropropylsulfinyl)acetate

C7H12F2O3S — CID 123533661

IUPACethyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C7H12F2O3S/c1-2-12-7(10)5-13(11)4-3-6(8)9/h6H,2-5H2,1H3
InChIKeyKTNFOFIUBDFNAL-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.95
Rot. Bonds6

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

ethyl 2-(3,3-difluoropropylsulfinyl)acetate (PubChem CID 123533661) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoropropylsulfinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoropropylsulfinyl)acetate
PubChem CID123533661
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Nameethyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C7H12F2O3S/c1-2-12-7(10)5-13(11)4-3-6(8)9/h6H,2-5H2,1H3
InChIKeyKTNFOFIUBDFNAL-UHFFFAOYSA-N
XLogP0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoropropylsulfinyl)acetate?
The IUPAC name of ethyl 2-(3,3-difluoropropylsulfinyl)acetate (CID 123533661) is ethyl 2-(3,3-difluoropropylsulfinyl)acetate.
What is the SMILES notation for ethyl 2-(3,3-difluoropropylsulfinyl)acetate?
The canonical SMILES for ethyl 2-(3,3-difluoropropylsulfinyl)acetate is CCOC(=O)CS(=O)CCC(F)F.
What is the InChIKey of ethyl 2-(3,3-difluoropropylsulfinyl)acetate?
The InChIKey is KTNFOFIUBDFNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-2-12-7(10)5-13(11)4-3-6(8)9/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(3,3-difluoropropylsulfinyl)acetate?
ethyl 2-(3,3-difluoropropylsulfinyl)acetate has a molecular weight of 214.23 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoropropylsulfinyl)acetate is sourced from PubChem (CID 123533661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).