3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid

C5H7F2NO2S — CID 156544605

IUPAC3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid
SMILESC=C(N)SCC(F)(F)C(=O)O
InChIInChI=1S/C5H7F2NO2S/c1-3(8)11-2-5(6,7)4(9)10/h1-2,8H2,(H,9,10)
InChIKeyHIBLRTTUMUUPTA-UHFFFAOYSA-N
MW183.18 g/mol
LogP0.87
Rot. Bonds4

About 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid

3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid (PubChem CID 156544605) has the molecular formula C5H7F2NO2S and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid
PubChem CID156544605
Molecular FormulaC5H7F2NO2S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid
SMILESC=C(N)SCC(F)(F)C(=O)O
InChIInChI=1S/C5H7F2NO2S/c1-3(8)11-2-5(6,7)4(9)10/h1-2,8H2,(H,9,10)
InChIKeyHIBLRTTUMUUPTA-UHFFFAOYSA-N
XLogP0.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid (CID 156544605) is 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid is C=C(N)SCC(F)(F)C(=O)O.
What is the InChIKey of 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid?
The InChIKey is HIBLRTTUMUUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2S/c1-3(8)11-2-5(6,7)4(9)10/h1-2,8H2,(H,9,10).
What are the key properties of 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid?
3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid has a molecular weight of 183.18 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenylsulfanyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 156544605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).