2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine

C5H8F9NO3S — CID 91209824

IUPAC2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine
SMILESCNC(=O)CC(SF)C(=O)O.FF.FF.FF.FF
InChIInChI=1S/C5H8FNO3S.4F2/c1-7-4(8)2-3(11-6)5(9)10;4*1-2/h3H,2H2,1H3,(H,7,8)(H,9,10);;;;
InChIKeyOZXCLEBEVHEEBF-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.56
Rot. Bonds4

About 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine

2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine (PubChem CID 91209824) has the molecular formula C5H8F9NO3S and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine.

Molecular Properties

Compound Name2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine
PubChem CID91209824
Molecular FormulaC5H8F9NO3S
Molecular Weight333.17 g/mol
Exact Mass333.01
IUPAC Name2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine
SMILESCNC(=O)CC(SF)C(=O)O.FF.FF.FF.FF
InChIInChI=1S/C5H8FNO3S.4F2/c1-7-4(8)2-3(11-6)5(9)10;4*1-2/h3H,2H2,1H3,(H,7,8)(H,9,10);;;;
InChIKeyOZXCLEBEVHEEBF-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 58089204
2-Fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 58089206
4-Oxo-4-(1-sulfanylethylamino)butanoic acid
CID 17819134
4-Oxo-4-(1-sulfanylpropylamino)butanoic acid
CID 18622578
4-(Methylamino)-4-oxo-2-sulfanylidenebutanoic acid
CID 22373802
4-(Methylamino)-4-oxo-2-sulfanylbutanoic acid
CID 57569011
4-(Methylamino)-4-oxo-3-tritiosulfanyloxysulfanylbutanoic acid
CID 58341025
4-(Methylamino)-4-oxo-2-tritiosulfanyloxysulfanylbutanoic acid
CID 58341034
CID 58493142
CID 58493142
3-Ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 58601509
2-Ethylsulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 58601516
4-(Methylamino)-2-methylsulfanyl-4-oxobutanoic acid
CID 58841260

Frequently Asked Questions

What is the IUPAC name of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine?
The IUPAC name of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine (CID 91209824) is 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine.
What is the SMILES notation for 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine?
The canonical SMILES for 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine is CNC(=O)CC(SF)C(=O)O.FF.FF.FF.FF.
What is the InChIKey of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine?
The InChIKey is OZXCLEBEVHEEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO3S.4F2/c1-7-4(8)2-3(11-6)5(9)10;4*1-2/h3H,2H2,1H3,(H,7,8)(H,9,10);;;;.
What are the key properties of 2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine?
2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine has a molecular weight of 333.17 g/mol, XLogP of 3.56, 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;molecular fluorine is sourced from PubChem (CID 91209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).