3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid

C8H12F3NO2S — CID 103269008

IUPAC3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNC1CCSC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h5-6,12H,1-4H2,(H,13,14)
InChIKeyVCNFROGBWLVMKK-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.34
Rot. Bonds4

About 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid (PubChem CID 103269008) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid
PubChem CID103269008
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNC1CCSC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h5-6,12H,1-4H2,(H,13,14)
InChIKeyVCNFROGBWLVMKK-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid (CID 103269008) is 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid is O=C(O)C(CNC1CCSC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid?
The InChIKey is VCNFROGBWLVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)6(7(13)14)3-12-5-1-2-15-4-5/h5-6,12H,1-4H2,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103269008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).