2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid

C8H13F2NO2S — CID 165467222

IUPAC2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid
SMILESCC1CC(NCC(F)(F)C(=O)O)CS1
InChIInChI=1S/C8H13F2NO2S/c1-5-2-6(3-14-5)11-4-8(9,10)7(12)13/h5-6,11H,2-4H2,1H3,(H,12,13)
InChIKeyPARIHUBBOKMYNO-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.19
Rot. Bonds4

About 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid

2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid (PubChem CID 165467222) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid
PubChem CID165467222
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid
SMILESCC1CC(NCC(F)(F)C(=O)O)CS1
InChIInChI=1S/C8H13F2NO2S/c1-5-2-6(3-14-5)11-4-8(9,10)7(12)13/h5-6,11H,2-4H2,1H3,(H,12,13)
InChIKeyPARIHUBBOKMYNO-UHFFFAOYSA-N
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid (CID 165467222) is 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid is CC1CC(NCC(F)(F)C(=O)O)CS1.
What is the InChIKey of 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid?
The InChIKey is PARIHUBBOKMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c1-5-2-6(3-14-5)11-4-8(9,10)7(12)13/h5-6,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid?
2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(5-methylthiolan-3-yl)amino]propanoic acid is sourced from PubChem (CID 165467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).