3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid

C11H18FNO4S — CID 121342371

IUPAC3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid
SMILESCC(=O)NCCCCCCSC(=O)C(F)C(=O)O
InChIInChI=1S/C11H18FNO4S/c1-8(14)13-6-4-2-3-5-7-18-11(17)9(12)10(15)16/h9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBCFHMNKJLPGFJQ-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.37
Rot. Bonds9

About 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid

3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid (PubChem CID 121342371) has the molecular formula C11H18FNO4S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid
PubChem CID121342371
Molecular FormulaC11H18FNO4S
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid
SMILESCC(=O)NCCCCCCSC(=O)C(F)C(=O)O
InChIInChI=1S/C11H18FNO4S/c1-8(14)13-6-4-2-3-5-7-18-11(17)9(12)10(15)16/h9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBCFHMNKJLPGFJQ-UHFFFAOYSA-N
XLogP1.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.37
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-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The IUPAC name of 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid (CID 121342371) is 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The canonical SMILES for 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid is CC(=O)NCCCCCCSC(=O)C(F)C(=O)O.
What is the InChIKey of 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid?
The InChIKey is BCFHMNKJLPGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4S/c1-8(14)13-6-4-2-3-5-7-18-11(17)9(12)10(15)16/h9H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid?
3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid has a molecular weight of 279.33 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid is sourced from PubChem (CID 121342371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).