methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate

C9H13FO3S — CID 105475529

IUPACmethyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)C(=O)C1CCSCC1
InChIInChI=1S/C9H13FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3
InChIKeyJWEZKLSMZCURIJ-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate

methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate (PubChem CID 105475529) has the molecular formula C9H13FO3S and a molecular weight of 220.26 g/mol. Its IUPAC name is methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
PubChem CID105475529
Molecular FormulaC9H13FO3S
Molecular Weight220.26 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)C(=O)C1CCSCC1
InChIInChI=1S/C9H13FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3
InChIKeyJWEZKLSMZCURIJ-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxothiane-3-carboxylate
CID 10374916
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Methyl 3-fluoro-4-oxothiane-3-carboxylate
CID 105445777
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132
Methyl 2-fluoro-3-(thian-3-yl)propanoate
CID 105459103
Methyl 2-fluoro-3-(thian-4-yl)propanoate
CID 105459104
Methyl 2,2-difluoro-2-(thian-3-yl)acetate
CID 105464003
Methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
CID 105479147
Methyl 2,2-difluoro-3-(thian-4-yl)propanoate
CID 105481987
Methyl 2,2-difluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105500140
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoro-3-oxopropanoate
CID 105509633

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate?
The IUPAC name of methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate (CID 105475529) is methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate?
The canonical SMILES for methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate is COC(=O)C(F)C(=O)C1CCSCC1.
What is the InChIKey of methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate?
The InChIKey is JWEZKLSMZCURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate?
methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate has a molecular weight of 220.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate is sourced from PubChem (CID 105475529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).