3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid

C7H10FNO4S — CID 121342386

IUPAC3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid
SMILESCC(=O)NCCSC(=O)C(F)C(=O)O
InChIInChI=1S/C7H10FNO4S/c1-4(10)9-2-3-14-7(13)5(8)6(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyBEYNTIRKSMRNIL-UHFFFAOYSA-N
MW223.22 g/mol
LogP-0.19
Rot. Bonds5

About 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid

3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid (PubChem CID 121342386) has the molecular formula C7H10FNO4S and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid
PubChem CID121342386
Molecular FormulaC7H10FNO4S
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid
SMILESCC(=O)NCCSC(=O)C(F)C(=O)O
InChIInChI=1S/C7H10FNO4S/c1-4(10)9-2-3-14-7(13)5(8)6(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyBEYNTIRKSMRNIL-UHFFFAOYSA-N
XLogP-0.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The IUPAC name of 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid (CID 121342386) is 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The canonical SMILES for 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid is CC(=O)NCCSC(=O)C(F)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The InChIKey is BEYNTIRKSMRNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO4S/c1-4(10)9-2-3-14-7(13)5(8)6(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid?
3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid has a molecular weight of 223.22 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanyl)-2-fluoro-3-oxopropanoic acid is sourced from PubChem (CID 121342386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).