5-oxohexyl 2-fluoro-2-sulfanylacetate

C8H13FO3S — CID 123687242

IUPAC5-oxohexyl 2-fluoro-2-sulfanylacetate
SMILESCC(=O)CCCCOC(=O)C(F)S
InChIInChI=1S/C8H13FO3S/c1-6(10)4-2-3-5-12-8(11)7(9)13/h7,13H,2-5H2,1H3
InChIKeyZBAJCGZFOGJPOA-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.51
Rot. Bonds6

About 5-oxohexyl 2-fluoro-2-sulfanylacetate

5-oxohexyl 2-fluoro-2-sulfanylacetate (PubChem CID 123687242) has the molecular formula C8H13FO3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 5-oxohexyl 2-fluoro-2-sulfanylacetate.

Molecular Properties

Compound Name5-oxohexyl 2-fluoro-2-sulfanylacetate
PubChem CID123687242
Molecular FormulaC8H13FO3S
Molecular Weight208.25 g/mol
Exact Mass208.06
IUPAC Name5-oxohexyl 2-fluoro-2-sulfanylacetate
SMILESCC(=O)CCCCOC(=O)C(F)S
InChIInChI=1S/C8H13FO3S/c1-6(10)4-2-3-5-12-8(11)7(9)13/h7,13H,2-5H2,1H3
InChIKeyZBAJCGZFOGJPOA-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-Mercaptohexyl pentanoate
CID 546093
5-Oxohexyl 2-fluoro-2-hydroxysulfanylacetate
CID 90956562
Hexyl 5-sulfanylpentanoate
CID 20448816
Hexyl 3-sulfanylpentanoate
CID 20548662
5-Sulfanylhexyl pentanoate
CID 54113876
6-Sulfanylhexyl pentanoate
CID 54313621
6-Ethoxyhexyl 5-sulfanylpentanoate
CID 54486992
Ethyl 4-oxo-2-sulfanylhexanoate
CID 117761032
(4-Oxo-3-sulfanylhexyl) acetate
CID 132034898
6-Ethoxyhexyl 2-sulfanylpentanoate
CID 140373330
2-[2-(5-Oxohexoxy)ethyldisulfanyl]ethyl acetate
CID 140916152
6-(1-Sulfanylethoxy)hexan-2-one
CID 166704085

Frequently Asked Questions

What is the IUPAC name of 5-oxohexyl 2-fluoro-2-sulfanylacetate?
The IUPAC name of 5-oxohexyl 2-fluoro-2-sulfanylacetate (CID 123687242) is 5-oxohexyl 2-fluoro-2-sulfanylacetate.
What is the SMILES notation for 5-oxohexyl 2-fluoro-2-sulfanylacetate?
The canonical SMILES for 5-oxohexyl 2-fluoro-2-sulfanylacetate is CC(=O)CCCCOC(=O)C(F)S.
What is the InChIKey of 5-oxohexyl 2-fluoro-2-sulfanylacetate?
The InChIKey is ZBAJCGZFOGJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3S/c1-6(10)4-2-3-5-12-8(11)7(9)13/h7,13H,2-5H2,1H3.
What are the key properties of 5-oxohexyl 2-fluoro-2-sulfanylacetate?
5-oxohexyl 2-fluoro-2-sulfanylacetate has a molecular weight of 208.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexyl 2-fluoro-2-sulfanylacetate is sourced from PubChem (CID 123687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).