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

C5H8FNO3S — CID 58089204

IUPAC3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)SF
InChIInChI=1S/C5H8FNO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyLQAVIKDJCIPIPI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.19
Rot. Bonds4

About 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid

3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid (PubChem CID 58089204) has the molecular formula C5H8FNO3S and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
PubChem CID58089204
Molecular FormulaC5H8FNO3S
Molecular Weight181.19 g/mol
Exact Mass181.02
IUPAC Name3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)SF
InChIInChI=1S/C5H8FNO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyLQAVIKDJCIPIPI-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 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid (CID 58089204) is 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C(CC(=O)O)SF.
What is the InChIKey of 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is LQAVIKDJCIPIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9).
What are the key properties of 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid?
3-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 3-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58089204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).