2-fluoro-3-(sulfanylamino)propanoic acid

C3H6FNO2S — CID 123745992

IUPAC2-fluoro-3-(sulfanylamino)propanoic acid
SMILESO=C(O)C(F)CNS
InChIInChI=1S/C3H6FNO2S/c4-2(1-5-8)3(6)7/h2,5,8H,1H2,(H,6,7)
InChIKeyWITBAAOICVFUPM-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.16
Rot. Bonds3

About 2-fluoro-3-(sulfanylamino)propanoic acid

2-fluoro-3-(sulfanylamino)propanoic acid (PubChem CID 123745992) has the molecular formula C3H6FNO2S and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-fluoro-3-(sulfanylamino)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(sulfanylamino)propanoic acid
PubChem CID123745992
Molecular FormulaC3H6FNO2S
Molecular Weight139.15 g/mol
Exact Mass139.01
IUPAC Name2-fluoro-3-(sulfanylamino)propanoic acid
SMILESO=C(O)C(F)CNS
InChIInChI=1S/C3H6FNO2S/c4-2(1-5-8)3(6)7/h2,5,8H,1H2,(H,6,7)
InChIKeyWITBAAOICVFUPM-UHFFFAOYSA-N
XLogP-0.16
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(sulfanylamino)propanoic acid?
The IUPAC name of 2-fluoro-3-(sulfanylamino)propanoic acid (CID 123745992) is 2-fluoro-3-(sulfanylamino)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(sulfanylamino)propanoic acid?
The canonical SMILES for 2-fluoro-3-(sulfanylamino)propanoic acid is O=C(O)C(F)CNS.
What is the InChIKey of 2-fluoro-3-(sulfanylamino)propanoic acid?
The InChIKey is WITBAAOICVFUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6FNO2S/c4-2(1-5-8)3(6)7/h2,5,8H,1H2,(H,6,7).
What are the key properties of 2-fluoro-3-(sulfanylamino)propanoic acid?
2-fluoro-3-(sulfanylamino)propanoic acid has a molecular weight of 139.15 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(sulfanylamino)propanoic acid is sourced from PubChem (CID 123745992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).