2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid

C5H8FNO3S — CID 58089206

IUPAC2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)CC(SF)C(=O)O
InChIInChI=1S/C5H8FNO3S/c1-7-4(8)2-3(11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyFHUUWAWMFFWEJI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.19
Rot. Bonds4

About 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid

2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid (PubChem CID 58089206) has the molecular formula C5H8FNO3S and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
PubChem CID58089206
Molecular FormulaC5H8FNO3S
Molecular Weight181.19 g/mol
Exact Mass181.02
IUPAC Name2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)CC(SF)C(=O)O
InChIInChI=1S/C5H8FNO3S/c1-7-4(8)2-3(11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyFHUUWAWMFFWEJI-UHFFFAOYSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid (CID 58089206) is 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid is CNC(=O)CC(SF)C(=O)O.
What is the InChIKey of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is FHUUWAWMFFWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO3S/c1-7-4(8)2-3(11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58089206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).