2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid

C10H17F2NO2S — CID 155049736

IUPAC2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCCN1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C10H17F2NO2S/c1-2-13-4-8(3-10(11,12)7-13)5-16-6-9(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyYYHWHZQIZOBFNT-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.78
Rot. Bonds5

About 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid

2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 155049736) has the molecular formula C10H17F2NO2S and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
PubChem CID155049736
Molecular FormulaC10H17F2NO2S
Molecular Weight253.31 g/mol
Exact Mass253.09
IUPAC Name2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCCN1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C10H17F2NO2S/c1-2-13-4-8(3-10(11,12)7-13)5-16-6-9(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyYYHWHZQIZOBFNT-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid (CID 155049736) is 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid is CCN1CC(CSCC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is YYHWHZQIZOBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2S/c1-2-13-4-8(3-10(11,12)7-13)5-16-6-9(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 253.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 155049736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).