fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate

C8H13FO4S — CID 138501368

IUPACfluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
SMILESCCOC(=O)SC(C)C(C)C(=O)OF
InChIInChI=1S/C8H13FO4S/c1-4-12-8(11)14-6(3)5(2)7(10)13-9/h5-6H,4H2,1-3H3
InChIKeyDJPGFVJOMDOGJT-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.33
Rot. Bonds4

About fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate

fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate (PubChem CID 138501368) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namefluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
PubChem CID138501368
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Namefluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
SMILESCCOC(=O)SC(C)C(C)C(=O)OF
InChIInChI=1S/C8H13FO4S/c1-4-12-8(11)14-6(3)5(2)7(10)13-9/h5-6H,4H2,1-3H3
InChIKeyDJPGFVJOMDOGJT-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate?
The IUPAC name of fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate (CID 138501368) is fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate.
What is the SMILES notation for fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate?
The canonical SMILES for fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate is CCOC(=O)SC(C)C(C)C(=O)OF.
What is the InChIKey of fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate?
The InChIKey is DJPGFVJOMDOGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-4-12-8(11)14-6(3)5(2)7(10)13-9/h5-6H,4H2,1-3H3.
What are the key properties of fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate?
fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate has a molecular weight of 224.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate is sourced from PubChem (CID 138501368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).